7-(3-amino-3-oxoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid

C13H10N2O4 — CID 169482669

IUPAC7-(3-amino-3-oxoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
SMILESNC(=O)C=Cc1ccc2c(=O)c(C(=O)O)c[nH]c2c1
InChIInChI=1S/C13H10N2O4/c14-11(16)4-2-7-1-3-8-10(5-7)15-6-9(12(8)17)13(18)19/h1-6H,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyIYRYOERHEHLHPP-UHFFFAOYSA-N
MW258.23 g/mol
LogP0.72
Rot. Bonds3

About 7-(3-amino-3-oxoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid

7-(3-amino-3-oxoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 169482669) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is 7-(3-amino-3-oxoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(3-amino-3-oxoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID169482669
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Name7-(3-amino-3-oxoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
SMILESNC(=O)C=Cc1ccc2c(=O)c(C(=O)O)c[nH]c2c1
InChIInChI=1S/C13H10N2O4/c14-11(16)4-2-7-1-3-8-10(5-7)15-6-9(12(8)17)13(18)19/h1-6H,(H2,14,16)(H,15,17)(H,18,19)
InChIKeyIYRYOERHEHLHPP-UHFFFAOYSA-N
XLogP0.72
TPSA113.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-(3-amino-3-oxoprop-1-enyl)-4-oxo-1H-quinoline-3-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

Related Compounds

7-(3-aminoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 169464463
4-oxo-7-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-1H-quinoline-3-carboxylic acid
CID 169472608
7-(2-aminoacetyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 170860986
5-(3-aminoprop-1-enyl)-1H-indole-3-carboxylic acid
CID 169464273
4-oxo-7-(phenylcarbamoyl)-1H-quinoline-3-carboxylic acid
CID 11500516
6-(4-acetamidobut-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 170489669
3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enamide
CID 2749161
4-oxo-7-(1,2,3-trihydroxypropyl)-1H-quinoline-3-carboxylic acid
CID 170818857
5-(4-aminobut-1-enyl)-1H-indole-3-carboxylic acid
CID 170487699
3-(6-fluoro-1H-indol-3-yl)prop-2-enamide
CID 169482966
(Z)-3-(6-methyl-1H-indol-3-yl)prop-2-enamide
CID 170876576
7-(5-chloro-2-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 69006677

Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-3-oxoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 7-(3-amino-3-oxoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid (CID 169482669) is 7-(3-amino-3-oxoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 7-(3-amino-3-oxoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 7-(3-amino-3-oxoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid is NC(=O)C=Cc1ccc2c(=O)c(C(=O)O)c[nH]c2c1.
What is the InChIKey of 7-(3-amino-3-oxoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is IYRYOERHEHLHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c14-11(16)4-2-7-1-3-8-10(5-7)15-6-9(12(8)17)13(18)19/h1-6H,(H2,14,16)(H,15,17)(H,18,19).
What are the key properties of 7-(3-amino-3-oxoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid?
7-(3-amino-3-oxoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 258.23 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-amino-3-oxoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 169482669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).