tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;3-(isocyanomethylidene)azetidine;1-[3-(isocyanomethylidene)azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;propanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride

C99H125BCl4N26O10Si3 — CID 157131385

About tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;3-(isocyanomethylidene)azetidine;1-[3-(isocyanomethylidene)azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;propanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride

tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;3-(isocyanomethylidene)azetidine;1-[3-(isocyanomethylidene)azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;propanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride (PubChem CID 157131385) has the molecular formula C99H125BCl4N26O10Si3 and a molecular weight of 2076.14 g/mol. Its IUPAC name is tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;3-(isocyanomethylidene)azetidine;1-[3-(isocyanomethylidene)azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;propanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;3-(isocyanomethylidene)azetidine;1-[3-(isocyanomethylidene)azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;propanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
• PubChem CID: 157131385
• Molecular Formula: C99H125BCl4N26O10Si3
• Molecular Weight: 2076.14 g/mol
• Exact Mass: 2072.82
• IUPAC Name: tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;3-(isocyanomethylidene)azetidine;1-[3-(isocyanomethylidene)azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;propanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
• SMILES: CC1(C)OB(c2cn[nH]c2)OC1(C)C.CCC(=O)Cl.Cl.[C-]#[N+]C=C1CN(C(=O)CC)C1.[C-]#[N+]C=C1CN(C(=O)OC(C)(C)C)C1.[C-]#[N+]C=C1CNC1.[C-]#[N+]CC1(n2cc(-c3c([N+]#[C-])cnc4c3ccn4COCC[Si](C)(C)C)cn2)CN(C(=O)CC)C1.[C-]#[N+]c1cnc2[nH]ccc2c1Cl.[C-]#[N+]c1cnc2c(ccn2COCC[Si](C)(C)C)c1-c1cn[nH]c1.[C-]#[N+]c1cnc2c(ccn2COCC[Si](C)(C)C)c1Cl
• InChI: InChI=1S/C25H31N7O2Si.C17H21N5OSi.C14H18ClN3OSi.C10H14N2O2.C9H15BN2O2.C8H4ClN3.C8H10N2O.C5H6N2.C3H5ClO.ClH/c1-7-22(33)31-16-25(17-31,15-26-2)32-14-19(12-29-32)23-20-8-9-30(18-34-10-11-35(4,5)6)24(20)28-13-21(23)27-3;1-18-15-11-19-17-14(16(15)13-9-20-21-10-13)5-6-22(17)12-23-7-8-24(2,3)4;1-16-12-9-17-14-11(13(12)15)5-6-18(14)10-19-7-8-20(2,3)4;1-10(2,3)14-9(13)12-6-8(7-12)5-11-4;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-10-6-4-12-8-5(7(6)9)2-3-11-8;1-3-8(11)10-5-7(6-10)4-9-2;1-6-2-5-3-7-4-5;1-2-3(4)5;/h8-9,12-14H,7,10-11,15-18H2,1,4-6H3;5-6,9-11H,7-8,12H2,2-4H3,(H,20,21);5-6,9H,7-8,10H2,2-4H3;5H,6-7H2,1-3H3;5-6H,1-4H3,(H,11,12);2-4H,(H,11,12);4H,3,5-6H2,1H3;2,7H,3-4H2;2H2,1H3;1H
• InChIKey: ZIFGXELOVNLXPM-UHFFFAOYSA-N
• XLogP: 22.01
• TPSA: 337.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2076.14
LogP ≤ 5	22.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;3-(isocyanomethylidene)azetidine;1-[3-(isocyanomethylidene)azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;propanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?

The IUPAC name of tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;3-(isocyanomethylidene)azetidine;1-[3-(isocyanomethylidene)azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;propanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride (CID 157131385) is tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;3-(isocyanomethylidene)azetidine;1-[3-(isocyanomethylidene)azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;propanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride.

What is the SMILES notation for tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;3-(isocyanomethylidene)azetidine;1-[3-(isocyanomethylidene)azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;propanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?

The canonical SMILES for tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;3-(isocyanomethylidene)azetidine;1-[3-(isocyanomethylidene)azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;propanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride is CC1(C)OB(c2cn[nH]c2)OC1(C)C.CCC(=O)Cl.Cl.[C-]#[N+]C=C1CN(C(=O)CC)C1.[C-]#[N+]C=C1CN(C(=O)OC(C)(C)C)C1.[C-]#[N+]C=C1CNC1.[C-]#[N+]CC1(n2cc(-c3c([N+]#[C-])cnc4c3ccn4COCC[Si](C)(C)C)cn2)CN(C(=O)CC)C1.[C-]#[N+]c1cnc2[nH]ccc2c1Cl.[C-]#[N+]c1cnc2c(ccn2COCC[Si](C)(C)C)c1-c1cn[nH]c1.[C-]#[N+]c1cnc2c(ccn2COCC[Si](C)(C)C)c1Cl.

What is the InChIKey of tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;3-(isocyanomethylidene)azetidine;1-[3-(isocyanomethylidene)azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;propanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?

The InChIKey is ZIFGXELOVNLXPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2Si.C17H21N5OSi.C14H18ClN3OSi.C10H14N2O2.C9H15BN2O2.C8H4ClN3.C8H10N2O.C5H6N2.C3H5ClO.ClH/c1-7-22(33)31-16-25(17-31,15-26-2)32-14-19(12-29-32)23-20-8-9-30(18-34-10-11-35(4,5)6)24(20)28-13-21(23)27-3;1-18-15-11-19-17-14(16(15)13-9-20-21-10-13)5-6-22(17)12-23-7-8-24(2,3)4;1-16-12-9-17-14-11(13(12)15)5-6-18(14)10-19-7-8-20(2,3)4;1-10(2,3)14-9(13)12-6-8(7-12)5-11-4;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-10-6-4-12-8-5(7(6)9)2-3-11-8;1-3-8(11)10-5-7(6-10)4-9-2;1-6-2-5-3-7-4-5;1-2-3(4)5;/h8-9,12-14H,7,10-11,15-18H2,1,4-6H3;5-6,9-11H,7-8,12H2,2-4H3,(H,20,21);5-6,9H,7-8,10H2,2-4H3;5H,6-7H2,1-3H3;5-6H,1-4H3,(H,11,12);2-4H,(H,11,12);4H,3,5-6H2,1H3;2,7H,3-4H2;2H2,1H3;1H.

What are the key properties of tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;3-(isocyanomethylidene)azetidine;1-[3-(isocyanomethylidene)azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;propanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?

tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;3-(isocyanomethylidene)azetidine;1-[3-(isocyanomethylidene)azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;propanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride has a molecular weight of 2076.14 g/mol, XLogP of 22.01, 23 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(isocyanomethylidene)azetidine-1-carboxylate;4-chloro-5-isocyano-1H-pyrrolo[2,3-b]pyridine;2-[(4-chloro-5-isocyanopyrrolo[2,3-b]pyridin-1-yl)methoxy]ethyl-trimethylsilane;3-(isocyanomethylidene)azetidine;1-[3-(isocyanomethylidene)azetidin-1-yl]propan-1-one;1-[3-(isocyanomethyl)-3-[4-[5-isocyano-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]pyrazol-1-yl]azetidin-1-yl]propan-1-one;2-[[5-isocyano-4-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-trimethylsilane;propanoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride is sourced from PubChem (CID 157131385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).