1-(4-cyanobenzoyl)-2-oxoquinoline-3-carboxylic acid

C18H10N2O4 — CID 142731962

IUPAC1-(4-cyanobenzoyl)-2-oxoquinoline-3-carboxylic acid
SMILESN#Cc1ccc(C(=O)n2c(=O)c(C(=O)O)cc3ccccc32)cc1
InChIInChI=1S/C18H10N2O4/c19-10-11-5-7-12(8-6-11)16(21)20-15-4-2-1-3-13(15)9-14(17(20)22)18(23)24/h1-9H,(H,23,24)
InChIKeyYHHLUBOMBQHNDI-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.26
Rot. Bonds2

About 1-(4-cyanobenzoyl)-2-oxoquinoline-3-carboxylic acid

1-(4-cyanobenzoyl)-2-oxoquinoline-3-carboxylic acid (PubChem CID 142731962) has the molecular formula C18H10N2O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is 1-(4-cyanobenzoyl)-2-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanobenzoyl)-2-oxoquinoline-3-carboxylic acid
PubChem CID142731962
Molecular FormulaC18H10N2O4
Molecular Weight318.29 g/mol
Exact Mass318.06
IUPAC Name1-(4-cyanobenzoyl)-2-oxoquinoline-3-carboxylic acid
SMILESN#Cc1ccc(C(=O)n2c(=O)c(C(=O)O)cc3ccccc32)cc1
InChIInChI=1S/C18H10N2O4/c19-10-11-5-7-12(8-6-11)16(21)20-15-4-2-1-3-13(15)9-14(17(20)22)18(23)24/h1-9H,(H,23,24)
InChIKeyYHHLUBOMBQHNDI-UHFFFAOYSA-N
XLogP2.26
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanobenzoyl)-2-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-(4-cyanobenzoyl)-2-oxoquinoline-3-carboxylic acid (CID 142731962) is 1-(4-cyanobenzoyl)-2-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(4-cyanobenzoyl)-2-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(4-cyanobenzoyl)-2-oxoquinoline-3-carboxylic acid is N#Cc1ccc(C(=O)n2c(=O)c(C(=O)O)cc3ccccc32)cc1.
What is the InChIKey of 1-(4-cyanobenzoyl)-2-oxoquinoline-3-carboxylic acid?
The InChIKey is YHHLUBOMBQHNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O4/c19-10-11-5-7-12(8-6-11)16(21)20-15-4-2-1-3-13(15)9-14(17(20)22)18(23)24/h1-9H,(H,23,24).
What are the key properties of 1-(4-cyanobenzoyl)-2-oxoquinoline-3-carboxylic acid?
1-(4-cyanobenzoyl)-2-oxoquinoline-3-carboxylic acid has a molecular weight of 318.29 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanobenzoyl)-2-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 142731962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).