4-(3-nitro-1,2,4-triazol-1-yl)quinoline-2-carboxylic acid

C12H7N5O4 — CID 63374328

IUPAC4-(3-nitro-1,2,4-triazol-1-yl)quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(-n2cnc([N+](=O)[O-])n2)c2ccccc2n1
InChIInChI=1S/C12H7N5O4/c18-11(19)9-5-10(7-3-1-2-4-8(7)14-9)16-6-13-12(15-16)17(20)21/h1-6H,(H,18,19)
InChIKeyUVEDZBQRNMLGJL-UHFFFAOYSA-N
MW285.22 g/mol
LogP1.42
Rot. Bonds3

About 4-(3-nitro-1,2,4-triazol-1-yl)quinoline-2-carboxylic acid

4-(3-nitro-1,2,4-triazol-1-yl)quinoline-2-carboxylic acid (PubChem CID 63374328) has the molecular formula C12H7N5O4 and a molecular weight of 285.22 g/mol. Its IUPAC name is 4-(3-nitro-1,2,4-triazol-1-yl)quinoline-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-nitro-1,2,4-triazol-1-yl)quinoline-2-carboxylic acid
PubChem CID63374328
Molecular FormulaC12H7N5O4
Molecular Weight285.22 g/mol
Exact Mass285.05
IUPAC Name4-(3-nitro-1,2,4-triazol-1-yl)quinoline-2-carboxylic acid
SMILESO=C(O)c1cc(-n2cnc([N+](=O)[O-])n2)c2ccccc2n1
InChIInChI=1S/C12H7N5O4/c18-11(19)9-5-10(7-3-1-2-4-8(7)14-9)16-6-13-12(15-16)17(20)21/h1-6H,(H,18,19)
InChIKeyUVEDZBQRNMLGJL-UHFFFAOYSA-N
XLogP1.42
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-(3-nitro-1,2,4-triazol-1-yl)quinoline-2-carboxylic acid?
The IUPAC name of 4-(3-nitro-1,2,4-triazol-1-yl)quinoline-2-carboxylic acid (CID 63374328) is 4-(3-nitro-1,2,4-triazol-1-yl)quinoline-2-carboxylic acid.
What is the SMILES notation for 4-(3-nitro-1,2,4-triazol-1-yl)quinoline-2-carboxylic acid?
The canonical SMILES for 4-(3-nitro-1,2,4-triazol-1-yl)quinoline-2-carboxylic acid is O=C(O)c1cc(-n2cnc([N+](=O)[O-])n2)c2ccccc2n1.
What is the InChIKey of 4-(3-nitro-1,2,4-triazol-1-yl)quinoline-2-carboxylic acid?
The InChIKey is UVEDZBQRNMLGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O4/c18-11(19)9-5-10(7-3-1-2-4-8(7)14-9)16-6-13-12(15-16)17(20)21/h1-6H,(H,18,19).
What are the key properties of 4-(3-nitro-1,2,4-triazol-1-yl)quinoline-2-carboxylic acid?
4-(3-nitro-1,2,4-triazol-1-yl)quinoline-2-carboxylic acid has a molecular weight of 285.22 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitro-1,2,4-triazol-1-yl)quinoline-2-carboxylic acid is sourced from PubChem (CID 63374328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).