2-oxo-8-propan-2-yl-1-prop-2-enylquinoline-6-carboxylic acid

C16H17NO3 — CID 82213115

IUPAC2-oxo-8-propan-2-yl-1-prop-2-enylquinoline-6-carboxylic acid
SMILESC=CCn1c(=O)ccc2cc(C(=O)O)cc(C(C)C)c21
InChIInChI=1S/C16H17NO3/c1-4-7-17-14(18)6-5-11-8-12(16(19)20)9-13(10(2)3)15(11)17/h4-6,8-10H,1,7H2,2-3H3,(H,19,20)
InChIKeyUCVDJYULDAWANH-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.01
Rot. Bonds4

About 2-oxo-8-propan-2-yl-1-prop-2-enylquinoline-6-carboxylic acid

2-oxo-8-propan-2-yl-1-prop-2-enylquinoline-6-carboxylic acid (PubChem CID 82213115) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-oxo-8-propan-2-yl-1-prop-2-enylquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-oxo-8-propan-2-yl-1-prop-2-enylquinoline-6-carboxylic acid
PubChem CID82213115
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-oxo-8-propan-2-yl-1-prop-2-enylquinoline-6-carboxylic acid
SMILESC=CCn1c(=O)ccc2cc(C(=O)O)cc(C(C)C)c21
InChIInChI=1S/C16H17NO3/c1-4-7-17-14(18)6-5-11-8-12(16(19)20)9-13(10(2)3)15(11)17/h4-6,8-10H,1,7H2,2-3H3,(H,19,20)
InChIKeyUCVDJYULDAWANH-UHFFFAOYSA-N
XLogP3.01
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-oxo-8-propan-2-yl-1-prop-2-enylquinoline-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

Related Compounds

1-(2-amino-2-oxoethyl)-2-oxo-8-propan-2-ylquinoline-6-carboxylic acid
CID 82213114
8-chloro-1-(2-methylpropyl)-2-oxoquinoline-6-carboxylic acid
CID 82212983
1-(2-hydroxyethyl)-8-methyl-2-oxoquinoline-6-carboxylic acid
CID 82213077
8-bromo-2-oxo-1-(2-oxopropyl)quinoline-6-carboxylic acid
CID 82213036
6-hydroxy-1-prop-2-enylquinolin-2-one
CID 45117451
8-bromo-1-(3-hydroxypropyl)-2-oxoquinoline-6-carboxylic acid
CID 82213037
2-oxo-8-propan-2-yl-1H-quinoline-6-carboxylic acid
CID 23359067
8-fluoro-2-oxo-1-(2-piperidin-1-ylethyl)quinoline-6-carboxylic acid
CID 94947485
8-ethyl-1-[(4-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid
CID 94947438
1-methyl-2-oxo-8-(trifluoromethyl)quinoline-6-carboxylic acid
CID 82213142
8-fluoro-1-[(4-methylphenyl)methyl]-2-oxoquinoline-6-carboxylic acid
CID 94947467
1-(2-oxo-1-prop-2-enylquinolin-6-yl)piperidine-3-carboxylic acid
CID 117099763

Frequently Asked Questions

What is the IUPAC name of 2-oxo-8-propan-2-yl-1-prop-2-enylquinoline-6-carboxylic acid?
The IUPAC name of 2-oxo-8-propan-2-yl-1-prop-2-enylquinoline-6-carboxylic acid (CID 82213115) is 2-oxo-8-propan-2-yl-1-prop-2-enylquinoline-6-carboxylic acid.
What is the SMILES notation for 2-oxo-8-propan-2-yl-1-prop-2-enylquinoline-6-carboxylic acid?
The canonical SMILES for 2-oxo-8-propan-2-yl-1-prop-2-enylquinoline-6-carboxylic acid is C=CCn1c(=O)ccc2cc(C(=O)O)cc(C(C)C)c21.
What is the InChIKey of 2-oxo-8-propan-2-yl-1-prop-2-enylquinoline-6-carboxylic acid?
The InChIKey is UCVDJYULDAWANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-4-7-17-14(18)6-5-11-8-12(16(19)20)9-13(10(2)3)15(11)17/h4-6,8-10H,1,7H2,2-3H3,(H,19,20).
What are the key properties of 2-oxo-8-propan-2-yl-1-prop-2-enylquinoline-6-carboxylic acid?
2-oxo-8-propan-2-yl-1-prop-2-enylquinoline-6-carboxylic acid has a molecular weight of 271.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-8-propan-2-yl-1-prop-2-enylquinoline-6-carboxylic acid is sourced from PubChem (CID 82213115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).