4-methoxy-7-nitro-1H-indole-3-carbonitrile

C10H7N3O3 — CID 170949782

IUPAC4-methoxy-7-nitro-1H-indole-3-carbonitrile
SMILESCOc1ccc([N+](=O)[O-])c2[nH]cc(C#N)c12
InChIInChI=1S/C10H7N3O3/c1-16-8-3-2-7(13(14)15)10-9(8)6(4-11)5-12-10/h2-3,5,12H,1H3
InChIKeyYKMWVLFDUXVDIJ-UHFFFAOYSA-N
MW217.18 g/mol
LogP1.96
Rot. Bonds2

About 4-methoxy-7-nitro-1H-indole-3-carbonitrile

4-methoxy-7-nitro-1H-indole-3-carbonitrile (PubChem CID 170949782) has the molecular formula C10H7N3O3 and a molecular weight of 217.18 g/mol. Its IUPAC name is 4-methoxy-7-nitro-1H-indole-3-carbonitrile.

Molecular Properties

Compound Name4-methoxy-7-nitro-1H-indole-3-carbonitrile
PubChem CID170949782
Molecular FormulaC10H7N3O3
Molecular Weight217.18 g/mol
Exact Mass217.05
IUPAC Name4-methoxy-7-nitro-1H-indole-3-carbonitrile
SMILESCOc1ccc([N+](=O)[O-])c2[nH]cc(C#N)c12
InChIInChI=1S/C10H7N3O3/c1-16-8-3-2-7(13(14)15)10-9(8)6(4-11)5-12-10/h2-3,5,12H,1H3
InChIKeyYKMWVLFDUXVDIJ-UHFFFAOYSA-N
XLogP1.96
TPSA91.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5,8-dimethoxy-4-oxo-1H-quinoline-3-carbonitrile
CID 22466603
3-iodo-7-nitro-1H-indole-4-carbonitrile
CID 170949476
3-methoxy-6-nitro-2-sulfanylbenzonitrile
CID 171028118
2-(7-cyano-4-methoxy-1H-indol-3-yl)-2-oxoacetic acid
CID 59999563
5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile
CID 115501037
4-methoxy-3-methyl-2-nitrobenzonitrile
CID 58377381
4-methoxy-3-(2,2,2-trifluoroacetyl)-1H-indole-7-carbonitrile
CID 59067902
5-chloro-2-methoxy-4-nitrobenzonitrile
CID 154102599
5-fluoro-2-methoxy-4-nitrobenzonitrile
CID 166638353
5-bromo-2-methoxy-4-nitrobenzonitrile
CID 14977388
(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473904
2-(2-chloro-6-methoxy-3-nitrophenyl)acetonitrile
CID 171002729

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-7-nitro-1H-indole-3-carbonitrile?
The IUPAC name of 4-methoxy-7-nitro-1H-indole-3-carbonitrile (CID 170949782) is 4-methoxy-7-nitro-1H-indole-3-carbonitrile.
What is the SMILES notation for 4-methoxy-7-nitro-1H-indole-3-carbonitrile?
The canonical SMILES for 4-methoxy-7-nitro-1H-indole-3-carbonitrile is COc1ccc([N+](=O)[O-])c2[nH]cc(C#N)c12.
What is the InChIKey of 4-methoxy-7-nitro-1H-indole-3-carbonitrile?
The InChIKey is YKMWVLFDUXVDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O3/c1-16-8-3-2-7(13(14)15)10-9(8)6(4-11)5-12-10/h2-3,5,12H,1H3.
What are the key properties of 4-methoxy-7-nitro-1H-indole-3-carbonitrile?
4-methoxy-7-nitro-1H-indole-3-carbonitrile has a molecular weight of 217.18 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-7-nitro-1H-indole-3-carbonitrile is sourced from PubChem (CID 170949782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).