4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-oxobut-2-enoic acid

C14H13NO4 — CID 77054964

IUPAC4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-oxobut-2-enoic acid
SMILESCN1C(=O)CCc2cc(C(=O)C=CC(=O)O)ccc21
InChIInChI=1S/C14H13NO4/c1-15-11-4-2-10(12(16)5-7-14(18)19)8-9(11)3-6-13(15)17/h2,4-5,7-8H,3,6H2,1H3,(H,18,19)
InChIKeyGZZZIVQQUXRMOK-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.42
Rot. Bonds3

About 4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-oxobut-2-enoic acid

4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-oxobut-2-enoic acid (PubChem CID 77054964) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is 4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-oxobut-2-enoic acid
PubChem CID77054964
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Name4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-oxobut-2-enoic acid
SMILESCN1C(=O)CCc2cc(C(=O)C=CC(=O)O)ccc21
InChIInChI=1S/C14H13NO4/c1-15-11-4-2-10(12(16)5-7-14(18)19)8-9(11)3-6-13(15)17/h2,4-5,7-8H,3,6H2,1H3,(H,18,19)
InChIKeyGZZZIVQQUXRMOK-UHFFFAOYSA-N
XLogP1.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-oxobut-2-enoic acid with MolForge

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Related Compounds

1-methyl-6-prop-2-enoyl-3,4-dihydroquinolin-2-one
CID 82284659
3-[3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-oxoprop-1-enyl]benzoic acid
CID 126801695
5-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-5-oxopentanoic acid
CID 63095218
1-methyl-6-(1-methylcyclopropanecarbonyl)-3,4-dihydroquinolin-2-one
CID 82293701
6-[1-(hydroxymethyl)cyclopropanecarbonyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 116921112
3-bromo-1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propane-1,2-dione
CID 116822726
6-(4-bromobenzoyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 63096081
1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione
CID 82294637
1-methyl-6-(piperidine-1-carbonyl)-3,4-dihydroquinolin-2-one
CID 52986183
6-(3-amino-2-hydroxypropanoyl)-1-methyl-3,4-dihydroquinolin-2-one
CID 116826594
1-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]cyclobutane-1-carboxylic acid
CID 120530960
(E)-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)but-2-enoic acid
CID 6199583

Frequently Asked Questions

What is the IUPAC name of 4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-oxobut-2-enoic acid (CID 77054964) is 4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-oxobut-2-enoic acid is CN1C(=O)CCc2cc(C(=O)C=CC(=O)O)ccc21.
What is the InChIKey of 4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-oxobut-2-enoic acid?
The InChIKey is GZZZIVQQUXRMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-15-11-4-2-10(12(16)5-7-14(18)19)8-9(11)3-6-13(15)17/h2,4-5,7-8H,3,6H2,1H3,(H,18,19).
What are the key properties of 4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-oxobut-2-enoic acid?
4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-oxobut-2-enoic acid has a molecular weight of 259.26 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 77054964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).