3-nitro-1H-indole-6-carbaldehyde

C9H6N2O3 — CID 83877343

IUPAC3-nitro-1H-indole-6-carbaldehyde
SMILESO=Cc1ccc2c([N+](=O)[O-])c[nH]c2c1
InChIInChI=1S/C9H6N2O3/c12-5-6-1-2-7-8(3-6)10-4-9(7)11(13)14/h1-5,10H
InChIKeyVPNGYPUWZKMBMJ-UHFFFAOYSA-N
MW190.16 g/mol
LogP1.89
Rot. Bonds2

About 3-nitro-1H-indole-6-carbaldehyde

3-nitro-1H-indole-6-carbaldehyde (PubChem CID 83877343) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is 3-nitro-1H-indole-6-carbaldehyde.

Molecular Properties

Compound Name3-nitro-1H-indole-6-carbaldehyde
PubChem CID83877343
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name3-nitro-1H-indole-6-carbaldehyde
SMILESO=Cc1ccc2c([N+](=O)[O-])c[nH]c2c1
InChIInChI=1S/C9H6N2O3/c12-5-6-1-2-7-8(3-6)10-4-9(7)11(13)14/h1-5,10H
InChIKeyVPNGYPUWZKMBMJ-UHFFFAOYSA-N
XLogP1.89
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-1H-indol-6-amine
CID 90920092
3-bromo-1H-indole-6-carbaldehyde
CID 74787786
4-hydroxy-3-nitrobenzaldehyde
CID 18169
4-bromo-3-nitrobenzaldehyde
CID 808792
4-methoxy-3-nitrobenzaldehyde
CID 700608
4-hydroxy-3-nitrobenzaldehyde;iodomethane
CID 174399047
3-[2-[2-(5-formyl-2-nitrophenoxy)ethoxy]ethoxy]-4-nitrobenzaldehyde
CID 102336547
3,5-dinitro-1H-indole;ethyl formate
CID 157479221
2-(4-formyl-2-nitrophenyl)acetic acid
CID 22931275
4-nitro-3-piperazin-1-ylbenzaldehyde
CID 175320617
3-nitro-4-(1-oxopropan-2-yl)benzaldehyde
CID 134639381
4-(2,2-dimethylhydrazinyl)-3-nitrobenzaldehyde
CID 83107477

Frequently Asked Questions

What is the IUPAC name of 3-nitro-1H-indole-6-carbaldehyde?
The IUPAC name of 3-nitro-1H-indole-6-carbaldehyde (CID 83877343) is 3-nitro-1H-indole-6-carbaldehyde.
What is the SMILES notation for 3-nitro-1H-indole-6-carbaldehyde?
The canonical SMILES for 3-nitro-1H-indole-6-carbaldehyde is O=Cc1ccc2c([N+](=O)[O-])c[nH]c2c1.
What is the InChIKey of 3-nitro-1H-indole-6-carbaldehyde?
The InChIKey is VPNGYPUWZKMBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c12-5-6-1-2-7-8(3-6)10-4-9(7)11(13)14/h1-5,10H.
What are the key properties of 3-nitro-1H-indole-6-carbaldehyde?
3-nitro-1H-indole-6-carbaldehyde has a molecular weight of 190.16 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1H-indole-6-carbaldehyde is sourced from PubChem (CID 83877343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).