(3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid

C13H11NO4 — CID 835051

IUPAC(3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid
SMILESC=CCN1C(=O)[C@@H](C(=O)O)C(=O)c2ccccc21
InChIInChI=1S/C13H11NO4/c1-2-7-14-9-6-4-3-5-8(9)11(15)10(12(14)16)13(17)18/h2-6,10H,1,7H2,(H,17,18)/t10-/m0/s1
InChIKeyVNDRVBCBOASWAE-JTQLQIEISA-N
MW245.23 g/mol
LogP1.10
Rot. Bonds3

About (3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid

(3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid (PubChem CID 835051) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is (3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid
PubChem CID835051
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name(3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid
SMILESC=CCN1C(=O)[C@@H](C(=O)O)C(=O)c2ccccc21
InChIInChI=1S/C13H11NO4/c1-2-7-14-9-6-4-3-5-8(9)11(15)10(12(14)16)13(17)18/h2-6,10H,1,7H2,(H,17,18)/t10-/m0/s1
InChIKeyVNDRVBCBOASWAE-JTQLQIEISA-N
XLogP1.10
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-1-prop-2-enylquinoline-2,4-dione
CID 117066362
3-acetyl-1-benzylquinoline-2,4-dione
CID 172882979
(3E)-3-(2-oxo-1-prop-2-enylindol-3-ylidene)-1-prop-2-enylindol-2-one
CID 102050008
(3R)-1-ethyl-2,4-dioxoquinoline-3-carboxylate
CID 7020698
3-ethyl-1-prop-2-enyl-3H-indol-2-one
CID 15047278
5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 75238889
3-acetyl-1-butylquinoline-2,4-dione
CID 172882981
2-(2-oxo-1-prop-2-enylindol-3-ylidene)propanedinitrile
CID 3514476
methyl N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate
CID 174077132
1,1,4-trioxo-2-prop-2-enyl-3H-1λ6,2-benzothiazine-3-carboxylic acid
CID 70451061
ethyl 2,4-dioxo-1-pentylquinoline-3-carboxylate
CID 10380244
(3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 691934

Frequently Asked Questions

What is the IUPAC name of (3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid (CID 835051) is (3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid is C=CCN1C(=O)[C@@H](C(=O)O)C(=O)c2ccccc21.
What is the InChIKey of (3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid?
The InChIKey is VNDRVBCBOASWAE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H11NO4/c1-2-7-14-9-6-4-3-5-8(9)11(15)10(12(14)16)13(17)18/h2-6,10H,1,7H2,(H,17,18)/t10-/m0/s1.
What are the key properties of (3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid?
(3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid has a molecular weight of 245.23 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,4-dioxo-1-prop-2-enylquinoline-3-carboxylic acid is sourced from PubChem (CID 835051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).