3-(3-carboxypropanoyl)-4-(hydroxymethyl)-2-oxo-1H-quinoline-6-carboxylic acid

C15H13NO7 — CID 68720150

IUPAC3-(3-carboxypropanoyl)-4-(hydroxymethyl)-2-oxo-1H-quinoline-6-carboxylic acid
SMILESO=C(O)CCC(=O)c1c(CO)c2cc(C(=O)O)ccc2[nH]c1=O
InChIInChI=1S/C15H13NO7/c17-6-9-8-5-7(15(22)23)1-2-10(8)16-14(21)13(9)11(18)3-4-12(19)20/h1-2,5,17H,3-4,6H2,(H,16,21)(H,19,20)(H,22,23)
InChIKeySRIIWUCLRDVSLL-UHFFFAOYSA-N
MW319.27 g/mol
LogP0.77
Rot. Bonds6

About 3-(3-carboxypropanoyl)-4-(hydroxymethyl)-2-oxo-1H-quinoline-6-carboxylic acid

3-(3-carboxypropanoyl)-4-(hydroxymethyl)-2-oxo-1H-quinoline-6-carboxylic acid (PubChem CID 68720150) has the molecular formula C15H13NO7 and a molecular weight of 319.27 g/mol. Its IUPAC name is 3-(3-carboxypropanoyl)-4-(hydroxymethyl)-2-oxo-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name3-(3-carboxypropanoyl)-4-(hydroxymethyl)-2-oxo-1H-quinoline-6-carboxylic acid
PubChem CID68720150
Molecular FormulaC15H13NO7
Molecular Weight319.27 g/mol
Exact Mass319.07
IUPAC Name3-(3-carboxypropanoyl)-4-(hydroxymethyl)-2-oxo-1H-quinoline-6-carboxylic acid
SMILESO=C(O)CCC(=O)c1c(CO)c2cc(C(=O)O)ccc2[nH]c1=O
InChIInChI=1S/C15H13NO7/c17-6-9-8-5-7(15(22)23)1-2-10(8)16-14(21)13(9)11(18)3-4-12(19)20/h1-2,5,17H,3-4,6H2,(H,16,21)(H,19,20)(H,22,23)
InChIKeySRIIWUCLRDVSLL-UHFFFAOYSA-N
XLogP0.77
TPSA144.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-(3-carboxypropanoyl)-4-(hydroxymethyl)-2-oxo-1H-quinoline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-carboxypropanoyl)-4-(hydroxymethyl)-2-oxo-1H-quinoline-6-carboxylic acid?
The IUPAC name of 3-(3-carboxypropanoyl)-4-(hydroxymethyl)-2-oxo-1H-quinoline-6-carboxylic acid (CID 68720150) is 3-(3-carboxypropanoyl)-4-(hydroxymethyl)-2-oxo-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for 3-(3-carboxypropanoyl)-4-(hydroxymethyl)-2-oxo-1H-quinoline-6-carboxylic acid?
The canonical SMILES for 3-(3-carboxypropanoyl)-4-(hydroxymethyl)-2-oxo-1H-quinoline-6-carboxylic acid is O=C(O)CCC(=O)c1c(CO)c2cc(C(=O)O)ccc2[nH]c1=O.
What is the InChIKey of 3-(3-carboxypropanoyl)-4-(hydroxymethyl)-2-oxo-1H-quinoline-6-carboxylic acid?
The InChIKey is SRIIWUCLRDVSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO7/c17-6-9-8-5-7(15(22)23)1-2-10(8)16-14(21)13(9)11(18)3-4-12(19)20/h1-2,5,17H,3-4,6H2,(H,16,21)(H,19,20)(H,22,23).
What are the key properties of 3-(3-carboxypropanoyl)-4-(hydroxymethyl)-2-oxo-1H-quinoline-6-carboxylic acid?
3-(3-carboxypropanoyl)-4-(hydroxymethyl)-2-oxo-1H-quinoline-6-carboxylic acid has a molecular weight of 319.27 g/mol, XLogP of 0.77, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carboxypropanoyl)-4-(hydroxymethyl)-2-oxo-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 68720150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).