4-[(2,3-dimethylquinoxalin-6-yl)amino]-4-oxobut-2-enoic acid

C14H13N3O3 — CID 3401413

IUPAC4-[(2,3-dimethylquinoxalin-6-yl)amino]-4-oxobut-2-enoic acid
SMILESCc1nc2ccc(NC(=O)C=CC(=O)O)cc2nc1C
InChIInChI=1S/C14H13N3O3/c1-8-9(2)16-12-7-10(3-4-11(12)15-8)17-13(18)5-6-14(19)20/h3-7H,1-2H3,(H,17,18)(H,19,20)
InChIKeyMKPQJDSOPDIYNL-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.83
Rot. Bonds3

About 4-[(2,3-dimethylquinoxalin-6-yl)amino]-4-oxobut-2-enoic acid

4-[(2,3-dimethylquinoxalin-6-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 3401413) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 4-[(2,3-dimethylquinoxalin-6-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(2,3-dimethylquinoxalin-6-yl)amino]-4-oxobut-2-enoic acid
PubChem CID3401413
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name4-[(2,3-dimethylquinoxalin-6-yl)amino]-4-oxobut-2-enoic acid
SMILESCc1nc2ccc(NC(=O)C=CC(=O)O)cc2nc1C
InChIInChI=1S/C14H13N3O3/c1-8-9(2)16-12-7-10(3-4-11(12)15-8)17-13(18)5-6-14(19)20/h3-7H,1-2H3,(H,17,18)(H,19,20)
InChIKeyMKPQJDSOPDIYNL-UHFFFAOYSA-N
XLogP1.83
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylquinoxalin-6-yl)propanamide
CID 110723790
(E)-4-(3-hydroxy-4-methylanilino)-4-oxobut-2-enoic acid
CID 107699575
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
4-(naphthalen-2-ylamino)-4-oxobut-2-enoic acid
CID 740391
(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
3-(2,3-dimethylquinoxalin-6-yl)-1,1-diethylurea
CID 108885600
(Z)-4-(3-bicyclo[4.2.0]octa-1(6),2,4,7-tetraenylamino)-4-oxobut-2-enoic acid
CID 70362896
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
4-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-4-oxobut-2-enoic acid
CID 675805
3-[(2,3-dimethylquinoxalin-6-yl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56762736
(E)-4-[3-methyl-4-(tetrazol-1-yl)anilino]-4-oxobut-2-enoic acid
CID 60940580
(Z)-4-(3-chloro-4-prop-1-en-2-ylanilino)-4-oxobut-2-enoic acid
CID 70491440

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dimethylquinoxalin-6-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(2,3-dimethylquinoxalin-6-yl)amino]-4-oxobut-2-enoic acid (CID 3401413) is 4-[(2,3-dimethylquinoxalin-6-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(2,3-dimethylquinoxalin-6-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(2,3-dimethylquinoxalin-6-yl)amino]-4-oxobut-2-enoic acid is Cc1nc2ccc(NC(=O)C=CC(=O)O)cc2nc1C.
What is the InChIKey of 4-[(2,3-dimethylquinoxalin-6-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is MKPQJDSOPDIYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-8-9(2)16-12-7-10(3-4-11(12)15-8)17-13(18)5-6-14(19)20/h3-7H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[(2,3-dimethylquinoxalin-6-yl)amino]-4-oxobut-2-enoic acid?
4-[(2,3-dimethylquinoxalin-6-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 271.28 g/mol, XLogP of 1.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dimethylquinoxalin-6-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 3401413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).