3-(3-oxo-2,4-dihydroquinoxalin-1-yl)prop-2-enoic acid

C11H10N2O3 — CID 79889525

IUPAC3-(3-oxo-2,4-dihydroquinoxalin-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CN1CC(=O)Nc2ccccc21
InChIInChI=1S/C11H10N2O3/c14-10-7-13(6-5-11(15)16)9-4-2-1-3-8(9)12-10/h1-6H,7H2,(H,12,14)(H,15,16)
InChIKeyDHDKLQHBUCLSHS-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.04
Rot. Bonds2

About 3-(3-oxo-2,4-dihydroquinoxalin-1-yl)prop-2-enoic acid

3-(3-oxo-2,4-dihydroquinoxalin-1-yl)prop-2-enoic acid (PubChem CID 79889525) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 3-(3-oxo-2,4-dihydroquinoxalin-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-oxo-2,4-dihydroquinoxalin-1-yl)prop-2-enoic acid
PubChem CID79889525
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name3-(3-oxo-2,4-dihydroquinoxalin-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CN1CC(=O)Nc2ccccc21
InChIInChI=1S/C11H10N2O3/c14-10-7-13(6-5-11(15)16)9-4-2-1-3-8(9)12-10/h1-6H,7H2,(H,12,14)(H,15,16)
InChIKeyDHDKLQHBUCLSHS-UHFFFAOYSA-N
XLogP1.04
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]-2-phenylethane-1,2-dione
CID 2445640
3-(3-oxo-2,4-dihydroquinoxalin-1-yl)cyclobutane-1-carboxylic acid
CID 117030692
4-[1-(aminomethyl)cyclopropanecarbonyl]-1,3-dihydroquinoxalin-2-one
CID 80587760
4-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]-1,3-dihydroquinoxalin-2-one
CID 30094711
4-(1-phenylethyl)-1,3-dihydroquinoxalin-2-one
CID 117006573
4-(2,2,2-trifluoroacetyl)-1,3-dihydroquinoxalin-2-one
CID 4749914
4-[(E)-3-(2-bromophenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 51166272
2,3-dimethyl-4-oxo-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)butanoic acid
CID 103495892
4-aminooxy-1,3-dihydroquinoxalin-2-one
CID 176828286
4-(2-oxobutyl)-1,3-dihydroquinoxalin-2-one
CID 62040796
4-benzyl-1,3-dihydroquinoxalin-2-one
CID 759495
(E)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]-3-phenylprop-2-enamide
CID 55750852

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-2,4-dihydroquinoxalin-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(3-oxo-2,4-dihydroquinoxalin-1-yl)prop-2-enoic acid (CID 79889525) is 3-(3-oxo-2,4-dihydroquinoxalin-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-oxo-2,4-dihydroquinoxalin-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3-oxo-2,4-dihydroquinoxalin-1-yl)prop-2-enoic acid is O=C(O)C=CN1CC(=O)Nc2ccccc21.
What is the InChIKey of 3-(3-oxo-2,4-dihydroquinoxalin-1-yl)prop-2-enoic acid?
The InChIKey is DHDKLQHBUCLSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c14-10-7-13(6-5-11(15)16)9-4-2-1-3-8(9)12-10/h1-6H,7H2,(H,12,14)(H,15,16).
What are the key properties of 3-(3-oxo-2,4-dihydroquinoxalin-1-yl)prop-2-enoic acid?
3-(3-oxo-2,4-dihydroquinoxalin-1-yl)prop-2-enoic acid has a molecular weight of 218.21 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-2,4-dihydroquinoxalin-1-yl)prop-2-enoic acid is sourced from PubChem (CID 79889525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).