2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine

C28H38N8O4Si2 — CID 160667224

IUPAC2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine
SMILES[C-]#[N+]c1nn(COCC[Si](C)(C)C)c2ccc(N)cc12.[C-]#[N+]c1nn(COCC[Si](C)(C)C)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H18N4O3Si.C14H20N4OSi/c1-15-14-12-9-11(18(19)20)5-6-13(12)17(16-14)10-21-7-8-22(2,3)4;1-16-14-12-9-11(15)5-6-13(12)18(17-14)10-19-7-8-20(2,3)4/h5-6,9H,7-8,10H2,2-4H3;5-6,9H,7-8,10,15H2,2-4H3
InChIKeyRMLRUFHLRPMXCO-UHFFFAOYSA-N
MW606.84 g/mol
LogP7.29
Rot. Bonds11

About 2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine

2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine (PubChem CID 160667224) has the molecular formula C28H38N8O4Si2 and a molecular weight of 606.84 g/mol. Its IUPAC name is 2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine.

Molecular Properties

Compound Name2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine
PubChem CID160667224
Molecular FormulaC28H38N8O4Si2
Molecular Weight606.84 g/mol
Exact Mass606.26
IUPAC Name2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine
SMILES[C-]#[N+]c1nn(COCC[Si](C)(C)C)c2ccc(N)cc12.[C-]#[N+]c1nn(COCC[Si](C)(C)C)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H18N4O3Si.C14H20N4OSi/c1-15-14-12-9-11(18(19)20)5-6-13(12)17(16-14)10-21-7-8-22(2,3)4;1-16-14-12-9-11(15)5-6-13(12)18(17-14)10-19-7-8-20(2,3)4/h5-6,9H,7-8,10H2,2-4H3;5-6,9H,7-8,10,15H2,2-4H3
InChIKeyRMLRUFHLRPMXCO-UHFFFAOYSA-N
XLogP7.29
TPSA131.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.84
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[2-[(5-nitro-3-pyridin-4-ylindazol-1-yl)methoxy]ethyl]silane
CID 68672964
2-[[3-(1-ethoxyethenyl)-5-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane
CID 155574757
trimethyl-[2-[[5-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]methoxy]ethyl]silane
CID 147395675
trimethyl-[2-[[5-nitro-3-(1,3-oxazol-5-yl)indazol-1-yl]methoxy]ethyl]silane
CID 168728003
trimethyl-[2-[[3-(3-nitrophenyl)indazol-1-yl]methoxy]ethyl]silane
CID 175982890
3-iodo-1-(2-methoxyethoxymethyl)-5-nitroindazole
CID 22147941
2-[(1-methoxy-3-methyl-6-nitrocarbazol-9-yl)methoxy]ethyl-trimethylsilane
CID 11326637
trimethyl-[2-[(5-nitroindazol-2-yl)methoxy]ethyl]silane
CID 11637903
3-(4-fluorophenyl)-1-(2-methoxyethoxymethyl)-5-nitroindazole
CID 22479987
2-[(3-methoxy-5-nitropyrazol-1-yl)methoxy]ethyl-trimethylsilane
CID 66614142
trimethyl-[2-[(10-nitro-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-21-yl)methoxy]ethyl]silane
CID 71497092
trimethyl-[2-[(5-nitropyrazol-1-yl)methoxy]ethyl]silane
CID 133058723

Frequently Asked Questions

What is the IUPAC name of 2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine?
The IUPAC name of 2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine (CID 160667224) is 2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine.
What is the SMILES notation for 2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine?
The canonical SMILES for 2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine is [C-]#[N+]c1nn(COCC[Si](C)(C)C)c2ccc(N)cc12.[C-]#[N+]c1nn(COCC[Si](C)(C)C)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine?
The InChIKey is RMLRUFHLRPMXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3Si.C14H20N4OSi/c1-15-14-12-9-11(18(19)20)5-6-13(12)17(16-14)10-21-7-8-22(2,3)4;1-16-14-12-9-11(15)5-6-13(12)18(17-14)10-19-7-8-20(2,3)4/h5-6,9H,7-8,10H2,2-4H3;5-6,9H,7-8,10,15H2,2-4H3.
What are the key properties of 2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine?
2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine has a molecular weight of 606.84 g/mol, XLogP of 7.29, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-isocyano-5-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane;3-isocyano-1-(2-trimethylsilylethoxymethyl)indazol-5-amine is sourced from PubChem (CID 160667224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).