7-methyl-5-nitro-1H-indole-2-carboxylic acid

C10H8N2O4 — CID 44720672

IUPAC7-methyl-5-nitro-1H-indole-2-carboxylic acid
SMILESCc1cc([N+](=O)[O-])cc2cc(C(=O)O)[nH]c12
InChIInChI=1S/C10H8N2O4/c1-5-2-7(12(15)16)3-6-4-8(10(13)14)11-9(5)6/h2-4,11H,1H3,(H,13,14)
InChIKeyRXCWYVZZLIUHLF-UHFFFAOYSA-N
MW220.18 g/mol
LogP2.08
Rot. Bonds2

About 7-methyl-5-nitro-1H-indole-2-carboxylic acid

7-methyl-5-nitro-1H-indole-2-carboxylic acid (PubChem CID 44720672) has the molecular formula C10H8N2O4 and a molecular weight of 220.18 g/mol. Its IUPAC name is 7-methyl-5-nitro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-methyl-5-nitro-1H-indole-2-carboxylic acid
PubChem CID44720672
Molecular FormulaC10H8N2O4
Molecular Weight220.18 g/mol
Exact Mass220.05
IUPAC Name7-methyl-5-nitro-1H-indole-2-carboxylic acid
SMILESCc1cc([N+](=O)[O-])cc2cc(C(=O)O)[nH]c12
InChIInChI=1S/C10H8N2O4/c1-5-2-7(12(15)16)3-6-4-8(10(13)14)11-9(5)6/h2-4,11H,1H3,(H,13,14)
InChIKeyRXCWYVZZLIUHLF-UHFFFAOYSA-N
XLogP2.08
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chloro-7-nitro-1H-indole-2-carboxylic acid
CID 59542969
7-methyl-4-nitro-1H-indole-2-carboxylic acid
CID 44720666
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
3-methyl-5-nitrophthalic acid
CID 18429286
2-methyl-4,6-dinitrobenzoic acid
CID 53400679
7-fluoro-6-methyl-1H-indole-2-carboxylic acid
CID 22338205
3,5-dinitrobenzoic acid;piperazine
CID 54602431
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
2-(2-chloro-3-methyl-5-nitrophenyl)acetic acid
CID 119024466
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
2,6-dimethyl-4-nitrophenolate
CID 6993803
2,6-dimethyl-4-nitrophenol;ethane;methane
CID 143297334

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-nitro-1H-indole-2-carboxylic acid?
The IUPAC name of 7-methyl-5-nitro-1H-indole-2-carboxylic acid (CID 44720672) is 7-methyl-5-nitro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-methyl-5-nitro-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-methyl-5-nitro-1H-indole-2-carboxylic acid is Cc1cc([N+](=O)[O-])cc2cc(C(=O)O)[nH]c12.
What is the InChIKey of 7-methyl-5-nitro-1H-indole-2-carboxylic acid?
The InChIKey is RXCWYVZZLIUHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c1-5-2-7(12(15)16)3-6-4-8(10(13)14)11-9(5)6/h2-4,11H,1H3,(H,13,14).
What are the key properties of 7-methyl-5-nitro-1H-indole-2-carboxylic acid?
7-methyl-5-nitro-1H-indole-2-carboxylic acid has a molecular weight of 220.18 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-nitro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 44720672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).