6-nitro-4-oxo-6H-quinoline-2-carboxylic acid

C10H6N2O5 — CID 76845640

IUPAC6-nitro-4-oxo-6H-quinoline-2-carboxylic acid
SMILESO=C(O)C1=CC(=O)C2=CC([N+](=O)[O-])C=CC2=N1
InChIInChI=1S/C10H6N2O5/c13-9-4-8(10(14)15)11-7-2-1-5(12(16)17)3-6(7)9/h1-5H,(H,14,15)
InChIKeyWRMXYMPAKLVUFQ-UHFFFAOYSA-N
MW234.17 g/mol
LogP0.12
Rot. Bonds2

About 6-nitro-4-oxo-6H-quinoline-2-carboxylic acid

6-nitro-4-oxo-6H-quinoline-2-carboxylic acid (PubChem CID 76845640) has the molecular formula C10H6N2O5 and a molecular weight of 234.17 g/mol. Its IUPAC name is 6-nitro-4-oxo-6H-quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-nitro-4-oxo-6H-quinoline-2-carboxylic acid
PubChem CID76845640
Molecular FormulaC10H6N2O5
Molecular Weight234.17 g/mol
Exact Mass234.03
IUPAC Name6-nitro-4-oxo-6H-quinoline-2-carboxylic acid
SMILESO=C(O)C1=CC(=O)C2=CC([N+](=O)[O-])C=CC2=N1
InChIInChI=1S/C10H6N2O5/c13-9-4-8(10(14)15)11-7-2-1-5(12(16)17)3-6(7)9/h1-5H,(H,14,15)
InChIKeyWRMXYMPAKLVUFQ-UHFFFAOYSA-N
XLogP0.12
TPSA109.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 50.12
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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Related Compounds

4-chloro-6-nitro-6H-quinolin-2-one
CID 76845380
2-amino-6-nitro-6H-quinazolin-4-one
CID 76845153
2-(aminomethyl)-4-nitrocyclohexa-2,5-dien-1-one
CID 165416594
6-chloro-2-(chloromethyl)-6H-quinolin-4-one
CID 73403338
3-nitro-6-oxocyclohexa-2,4-diene-1-carboxylic acid
CID 175146838
7-nitro-4aH-quinolin-2-one
CID 74029554
3-nitrocyclohepta-1,3,6-triene-1-carboxylic acid
CID 144923559
5,8-dinitrocycloocta-1,3,6-triene
CID 71350122
methyl 7-nitro-5-oxo-3,7-dihydro-2H-[1,3]oxazolo[2,3-b]quinazolin-4-ium-8-carboxylate
CID 76845812
4-methoxy-2-nitrocyclohexa-2,5-dien-1-one
CID 100936302
4-methyl-3-nitrocyclohexa-1,5-diene-1,4-dicarboxylic acid
CID 86610496
6-nitro-3aH-benzotriazole
CID 53400542

Frequently Asked Questions

What is the IUPAC name of 6-nitro-4-oxo-6H-quinoline-2-carboxylic acid?
The IUPAC name of 6-nitro-4-oxo-6H-quinoline-2-carboxylic acid (CID 76845640) is 6-nitro-4-oxo-6H-quinoline-2-carboxylic acid.
What is the SMILES notation for 6-nitro-4-oxo-6H-quinoline-2-carboxylic acid?
The canonical SMILES for 6-nitro-4-oxo-6H-quinoline-2-carboxylic acid is O=C(O)C1=CC(=O)C2=CC([N+](=O)[O-])C=CC2=N1.
What is the InChIKey of 6-nitro-4-oxo-6H-quinoline-2-carboxylic acid?
The InChIKey is WRMXYMPAKLVUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O5/c13-9-4-8(10(14)15)11-7-2-1-5(12(16)17)3-6(7)9/h1-5H,(H,14,15).
What are the key properties of 6-nitro-4-oxo-6H-quinoline-2-carboxylic acid?
6-nitro-4-oxo-6H-quinoline-2-carboxylic acid has a molecular weight of 234.17 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-4-oxo-6H-quinoline-2-carboxylic acid is sourced from PubChem (CID 76845640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).