2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid

C17H12N2O5 — CID 4143217

IUPAC2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)c2cc([N+](=O)[O-])ccc2n1-c1ccccc1
InChIInChI=1S/C17H12N2O5/c1-10-15(17(21)22)16(20)13-9-12(19(23)24)7-8-14(13)18(10)11-5-3-2-4-6-11/h2-9H,1H3,(H,21,22)
InChIKeyWXCJVMAEKVIPIE-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.91
Rot. Bonds3

About 2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid

2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid (PubChem CID 4143217) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid
PubChem CID4143217
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid
SMILESCc1c(C(=O)O)c(=O)c2cc([N+](=O)[O-])ccc2n1-c1ccccc1
InChIInChI=1S/C17H12N2O5/c1-10-15(17(21)22)16(20)13-9-12(19(23)24)7-8-14(13)18(10)11-5-3-2-4-6-11/h2-9H,1H3,(H,21,22)
InChIKeyWXCJVMAEKVIPIE-UHFFFAOYSA-N
XLogP2.91
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid?
The IUPAC name of 2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid (CID 4143217) is 2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid.
What is the SMILES notation for 2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid?
The canonical SMILES for 2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid is Cc1c(C(=O)O)c(=O)c2cc([N+](=O)[O-])ccc2n1-c1ccccc1.
What is the InChIKey of 2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid?
The InChIKey is WXCJVMAEKVIPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-10-15(17(21)22)16(20)13-9-12(19(23)24)7-8-14(13)18(10)11-5-3-2-4-6-11/h2-9H,1H3,(H,21,22).
What are the key properties of 2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid?
2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid has a molecular weight of 324.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-4-oxo-1-phenylquinoline-3-carboxylic acid is sourced from PubChem (CID 4143217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).