3-methyl-4-nitro-1H-indole-2,5-dicarboxylic acid

C11H8N2O6 — CID 131884124

IUPAC3-methyl-4-nitro-1H-indole-2,5-dicarboxylic acid
SMILESCc1c(C(=O)O)[nH]c2ccc(C(=O)O)c([N+](=O)[O-])c12
InChIInChI=1S/C11H8N2O6/c1-4-7-6(12-8(4)11(16)17)3-2-5(10(14)15)9(7)13(18)19/h2-3,12H,1H3,(H,14,15)(H,16,17)
InChIKeyPPIWJTDGZPKJCE-UHFFFAOYSA-N
MW264.19 g/mol
LogP1.78
Rot. Bonds3

About 3-methyl-4-nitro-1H-indole-2,5-dicarboxylic acid

3-methyl-4-nitro-1H-indole-2,5-dicarboxylic acid (PubChem CID 131884124) has the molecular formula C11H8N2O6 and a molecular weight of 264.19 g/mol. Its IUPAC name is 3-methyl-4-nitro-1H-indole-2,5-dicarboxylic acid.

Molecular Properties

Compound Name3-methyl-4-nitro-1H-indole-2,5-dicarboxylic acid
PubChem CID131884124
Molecular FormulaC11H8N2O6
Molecular Weight264.19 g/mol
Exact Mass264.04
IUPAC Name3-methyl-4-nitro-1H-indole-2,5-dicarboxylic acid
SMILESCc1c(C(=O)O)[nH]c2ccc(C(=O)O)c([N+](=O)[O-])c12
InChIInChI=1S/C11H8N2O6/c1-4-7-6(12-8(4)11(16)17)3-2-5(10(14)15)9(7)13(18)19/h2-3,12H,1H3,(H,14,15)(H,16,17)
InChIKeyPPIWJTDGZPKJCE-UHFFFAOYSA-N
XLogP1.78
TPSA133.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 51.78
H-Bond Donors ≤ 53
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

4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
4-cyano-2-methyl-3-nitrobenzoic acid
CID 131609575
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
2-(4-carboxy-3-methyl-2-nitrophenyl)-2-methylpropanedioic acid
CID 67598008
5-bromo-4-methoxy-3-methyl-1H-indole-2-carboxylic acid
CID 84715252
2,3-dimethylterephthalic acid
CID 158313107
3-ethenoxy-4-methyl-2-nitrobenzoic acid
CID 90081424
4-methyl-3-nitro-1H-pyrrole-2-carboxylic acid
CID 141414664
3-methyl-5-nitro-1H-indole-2-carboxylate
CID 6963900
4-methyl-2-nitro-3-propylbenzoic acid
CID 142279411
3,4-dichloro-2-nitrobenzoic acid
CID 20516693
2,4-difluoro-3-nitrobenzoic acid
CID 69257842

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-nitro-1H-indole-2,5-dicarboxylic acid?
The IUPAC name of 3-methyl-4-nitro-1H-indole-2,5-dicarboxylic acid (CID 131884124) is 3-methyl-4-nitro-1H-indole-2,5-dicarboxylic acid.
What is the SMILES notation for 3-methyl-4-nitro-1H-indole-2,5-dicarboxylic acid?
The canonical SMILES for 3-methyl-4-nitro-1H-indole-2,5-dicarboxylic acid is Cc1c(C(=O)O)[nH]c2ccc(C(=O)O)c([N+](=O)[O-])c12.
What is the InChIKey of 3-methyl-4-nitro-1H-indole-2,5-dicarboxylic acid?
The InChIKey is PPIWJTDGZPKJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O6/c1-4-7-6(12-8(4)11(16)17)3-2-5(10(14)15)9(7)13(18)19/h2-3,12H,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-methyl-4-nitro-1H-indole-2,5-dicarboxylic acid?
3-methyl-4-nitro-1H-indole-2,5-dicarboxylic acid has a molecular weight of 264.19 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-nitro-1H-indole-2,5-dicarboxylic acid is sourced from PubChem (CID 131884124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).