2-amino-7-methoxy-5-nitro-1H-indole-3-carbonitrile

C10H8N4O3 — CID 166518053

IUPAC2-amino-7-methoxy-5-nitro-1H-indole-3-carbonitrile
SMILESCOc1cc([N+](=O)[O-])cc2c(C#N)c(N)[nH]c12
InChIInChI=1S/C10H8N4O3/c1-17-8-3-5(14(15)16)2-6-7(4-11)10(12)13-9(6)8/h2-3,13H,12H2,1H3
InChIKeyWVWFXEKCHGXSFK-UHFFFAOYSA-N
MW232.20 g/mol
LogP1.54
Rot. Bonds2

About 2-amino-7-methoxy-5-nitro-1H-indole-3-carbonitrile

2-amino-7-methoxy-5-nitro-1H-indole-3-carbonitrile (PubChem CID 166518053) has the molecular formula C10H8N4O3 and a molecular weight of 232.20 g/mol. Its IUPAC name is 2-amino-7-methoxy-5-nitro-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7-methoxy-5-nitro-1H-indole-3-carbonitrile
PubChem CID166518053
Molecular FormulaC10H8N4O3
Molecular Weight232.20 g/mol
Exact Mass232.06
IUPAC Name2-amino-7-methoxy-5-nitro-1H-indole-3-carbonitrile
SMILESCOc1cc([N+](=O)[O-])cc2c(C#N)c(N)[nH]c12
InChIInChI=1S/C10H8N4O3/c1-17-8-3-5(14(15)16)2-6-7(4-11)10(12)13-9(6)8/h2-3,13H,12H2,1H3
InChIKeyWVWFXEKCHGXSFK-UHFFFAOYSA-N
XLogP1.54
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-5,7-dimethoxy-1H-indole-3-carbonitrile
CID 166518306
2-methoxy-6-methyl-4-nitrobenzonitrile
CID 171031476
2-[2-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-6-methoxy-4-nitrophenoxy]acetic acid
CID 169394528
2-acetyl-6-methoxy-4-nitrobenzonitrile
CID 131302593
7-methoxy-2-methyl-5-nitro-1H-indole-3-carboxylic acid
CID 155895736
2-amino-5,6-dimethoxy-1H-indole-3-carbonitrile
CID 156876776
2-amino-4-[3-methoxy-4-(4-nitrophenoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394466
2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396294
2-amino-3-methoxy-5-nitrobenzenethiol
CID 71345154
(3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile
CID 171260699
7-methoxy-5-nitro-1H-indole
CID 10797804
ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate
CID 134654158

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methoxy-5-nitro-1H-indole-3-carbonitrile?
The IUPAC name of 2-amino-7-methoxy-5-nitro-1H-indole-3-carbonitrile (CID 166518053) is 2-amino-7-methoxy-5-nitro-1H-indole-3-carbonitrile.
What is the SMILES notation for 2-amino-7-methoxy-5-nitro-1H-indole-3-carbonitrile?
The canonical SMILES for 2-amino-7-methoxy-5-nitro-1H-indole-3-carbonitrile is COc1cc([N+](=O)[O-])cc2c(C#N)c(N)[nH]c12.
What is the InChIKey of 2-amino-7-methoxy-5-nitro-1H-indole-3-carbonitrile?
The InChIKey is WVWFXEKCHGXSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3/c1-17-8-3-5(14(15)16)2-6-7(4-11)10(12)13-9(6)8/h2-3,13H,12H2,1H3.
What are the key properties of 2-amino-7-methoxy-5-nitro-1H-indole-3-carbonitrile?
2-amino-7-methoxy-5-nitro-1H-indole-3-carbonitrile has a molecular weight of 232.20 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methoxy-5-nitro-1H-indole-3-carbonitrile is sourced from PubChem (CID 166518053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).