tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-3-carboxylate;tert-butyl 2-oxo-3H-pyrrolo[2,3-c]pyridine-1-carboxylate;2-chloro-1-propan-2-ylimidazo[4,5-c]pyridine;1,3-dihydropyrrolo[2,3-c]pyridin-2-one;2-iodopropane;methane;1-propan-2-yl-3H-imidazo[4,5-c]pyridin-2-one;pyridine-3,4-diamine;urea

C71H100ClIN18O14 — CID 161256197

About tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-3-carboxylate;tert-butyl 2-oxo-3H-pyrrolo[2,3-c]pyridine-1-carboxylate;2-chloro-1-propan-2-ylimidazo[4,5-c]pyridine;1,3-dihydropyrrolo[2,3-c]pyridin-2-one;2-iodopropane;methane;1-propan-2-yl-3H-imidazo[4,5-c]pyridin-2-one;pyridine-3,4-diamine;urea

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-3-carboxylate;tert-butyl 2-oxo-3H-pyrrolo[2,3-c]pyridine-1-carboxylate;2-chloro-1-propan-2-ylimidazo[4,5-c]pyridine;1,3-dihydropyrrolo[2,3-c]pyridin-2-one;2-iodopropane;methane;1-propan-2-yl-3H-imidazo[4,5-c]pyridin-2-one;pyridine-3,4-diamine;urea (PubChem CID 161256197) has the molecular formula C71H100ClIN18O14 and a molecular weight of 1592.05 g/mol. Its IUPAC name is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-3-carboxylate;tert-butyl 2-oxo-3H-pyrrolo[2,3-c]pyridine-1-carboxylate;2-chloro-1-propan-2-ylimidazo[4,5-c]pyridine;1,3-dihydropyrrolo[2,3-c]pyridin-2-one;2-iodopropane;methane;1-propan-2-yl-3H-imidazo[4,5-c]pyridin-2-one;pyridine-3,4-diamine;urea.

Molecular Properties

• Compound Name: tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-3-carboxylate;tert-butyl 2-oxo-3H-pyrrolo[2,3-c]pyridine-1-carboxylate;2-chloro-1-propan-2-ylimidazo[4,5-c]pyridine;1,3-dihydropyrrolo[2,3-c]pyridin-2-one;2-iodopropane;methane;1-propan-2-yl-3H-imidazo[4,5-c]pyridin-2-one;pyridine-3,4-diamine;urea
• PubChem CID: 161256197
• Molecular Formula: C71H100ClIN18O14
• Molecular Weight: 1592.05 g/mol
• Exact Mass: 1590.64
• IUPAC Name: tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-3-carboxylate;tert-butyl 2-oxo-3H-pyrrolo[2,3-c]pyridine-1-carboxylate;2-chloro-1-propan-2-ylimidazo[4,5-c]pyridine;1,3-dihydropyrrolo[2,3-c]pyridin-2-one;2-iodopropane;methane;1-propan-2-yl-3H-imidazo[4,5-c]pyridin-2-one;pyridine-3,4-diamine;urea
• SMILES: C.CC(C)(C)OC(=O)N1C(=O)Cc2ccncc21.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)I.CC(C)n1c(=O)[nH]c2cnccc21.CC(C)n1c(=O)n(C(=O)OC(C)(C)C)c2cnccc21.CC(C)n1c(Cl)nc2cnccc21.NC(N)=O.Nc1ccncc1N.O=C1Cc2ccncc2N1
• InChI: InChI=1S/C14H19N3O3.C12H14N2O3.C10H18O5.C9H10ClN3.C9H11N3O.C7H6N2O.C5H7N3.C3H7I.CH4N2O.CH4/c1-9(2)16-10-6-7-15-8-11(10)17(12(16)18)13(19)20-14(3,4)5;1-12(2,3)17-11(16)14-9-7-13-5-4-8(9)6-10(14)15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-6(2)13-8-3-4-11-5-7(8)12-9(13)10;1-6(2)12-8-3-4-10-5-7(8)11-9(12)13;10-7-3-5-1-2-8-4-6(5)9-7;6-4-1-2-8-3-5(4)7;1-3(2)4;2-1(3)4;/h6-9H,1-5H3;4-5,7H,6H2,1-3H3;1-6H3;3-6H,1-2H3;3-6H,1-2H3,(H,11,13);1-2,4H,3H2,(H,9,10);1-3H,7H2,(H2,6,8);3H,1-2H3;(H4,2,3,4);1H4
• InChIKey: VBYHBDLKQQEQTK-UHFFFAOYSA-N
• XLogP: 13.62
• TPSA: 444.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 3
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1592.05
LogP ≤ 5	13.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-3-carboxylate;tert-butyl 2-oxo-3H-pyrrolo[2,3-c]pyridine-1-carboxylate;2-chloro-1-propan-2-ylimidazo[4,5-c]pyridine;1,3-dihydropyrrolo[2,3-c]pyridin-2-one;2-iodopropane;methane;1-propan-2-yl-3H-imidazo[4,5-c]pyridin-2-one;pyridine-3,4-diamine;urea?

The IUPAC name of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-3-carboxylate;tert-butyl 2-oxo-3H-pyrrolo[2,3-c]pyridine-1-carboxylate;2-chloro-1-propan-2-ylimidazo[4,5-c]pyridine;1,3-dihydropyrrolo[2,3-c]pyridin-2-one;2-iodopropane;methane;1-propan-2-yl-3H-imidazo[4,5-c]pyridin-2-one;pyridine-3,4-diamine;urea (CID 161256197) is tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-3-carboxylate;tert-butyl 2-oxo-3H-pyrrolo[2,3-c]pyridine-1-carboxylate;2-chloro-1-propan-2-ylimidazo[4,5-c]pyridine;1,3-dihydropyrrolo[2,3-c]pyridin-2-one;2-iodopropane;methane;1-propan-2-yl-3H-imidazo[4,5-c]pyridin-2-one;pyridine-3,4-diamine;urea.

What is the SMILES notation for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-3-carboxylate;tert-butyl 2-oxo-3H-pyrrolo[2,3-c]pyridine-1-carboxylate;2-chloro-1-propan-2-ylimidazo[4,5-c]pyridine;1,3-dihydropyrrolo[2,3-c]pyridin-2-one;2-iodopropane;methane;1-propan-2-yl-3H-imidazo[4,5-c]pyridin-2-one;pyridine-3,4-diamine;urea?

The canonical SMILES for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-3-carboxylate;tert-butyl 2-oxo-3H-pyrrolo[2,3-c]pyridine-1-carboxylate;2-chloro-1-propan-2-ylimidazo[4,5-c]pyridine;1,3-dihydropyrrolo[2,3-c]pyridin-2-one;2-iodopropane;methane;1-propan-2-yl-3H-imidazo[4,5-c]pyridin-2-one;pyridine-3,4-diamine;urea is C.CC(C)(C)OC(=O)N1C(=O)Cc2ccncc21.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)I.CC(C)n1c(=O)[nH]c2cnccc21.CC(C)n1c(=O)n(C(=O)OC(C)(C)C)c2cnccc21.CC(C)n1c(Cl)nc2cnccc21.NC(N)=O.Nc1ccncc1N.O=C1Cc2ccncc2N1.

What is the InChIKey of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-3-carboxylate;tert-butyl 2-oxo-3H-pyrrolo[2,3-c]pyridine-1-carboxylate;2-chloro-1-propan-2-ylimidazo[4,5-c]pyridine;1,3-dihydropyrrolo[2,3-c]pyridin-2-one;2-iodopropane;methane;1-propan-2-yl-3H-imidazo[4,5-c]pyridin-2-one;pyridine-3,4-diamine;urea?

The InChIKey is VBYHBDLKQQEQTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3.C12H14N2O3.C10H18O5.C9H10ClN3.C9H11N3O.C7H6N2O.C5H7N3.C3H7I.CH4N2O.CH4/c1-9(2)16-10-6-7-15-8-11(10)17(12(16)18)13(19)20-14(3,4)5;1-12(2,3)17-11(16)14-9-7-13-5-4-8(9)6-10(14)15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-6(2)13-8-3-4-11-5-7(8)12-9(13)10;1-6(2)12-8-3-4-10-5-7(8)11-9(12)13;10-7-3-5-1-2-8-4-6(5)9-7;6-4-1-2-8-3-5(4)7;1-3(2)4;2-1(3)4;/h6-9H,1-5H3;4-5,7H,6H2,1-3H3;1-6H3;3-6H,1-2H3;3-6H,1-2H3,(H,11,13);1-2,4H,3H2,(H,9,10);1-3H,7H2,(H2,6,8);3H,1-2H3;(H4,2,3,4);1H4.

What are the key properties of tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-3-carboxylate;tert-butyl 2-oxo-3H-pyrrolo[2,3-c]pyridine-1-carboxylate;2-chloro-1-propan-2-ylimidazo[4,5-c]pyridine;1,3-dihydropyrrolo[2,3-c]pyridin-2-one;2-iodopropane;methane;1-propan-2-yl-3H-imidazo[4,5-c]pyridin-2-one;pyridine-3,4-diamine;urea?

tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-3-carboxylate;tert-butyl 2-oxo-3H-pyrrolo[2,3-c]pyridine-1-carboxylate;2-chloro-1-propan-2-ylimidazo[4,5-c]pyridine;1,3-dihydropyrrolo[2,3-c]pyridin-2-one;2-iodopropane;methane;1-propan-2-yl-3H-imidazo[4,5-c]pyridin-2-one;pyridine-3,4-diamine;urea has a molecular weight of 1592.05 g/mol, XLogP of 13.62, 3 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 2-oxo-1-propan-2-ylimidazo[4,5-c]pyridine-3-carboxylate;tert-butyl 2-oxo-3H-pyrrolo[2,3-c]pyridine-1-carboxylate;2-chloro-1-propan-2-ylimidazo[4,5-c]pyridine;1,3-dihydropyrrolo[2,3-c]pyridin-2-one;2-iodopropane;methane;1-propan-2-yl-3H-imidazo[4,5-c]pyridin-2-one;pyridine-3,4-diamine;urea is sourced from PubChem (CID 161256197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).