2-(1-methyl-4-oxoquinolin-3-yl)prop-2-enoic acid

C13H11NO3 — CID 70512999

IUPAC2-(1-methyl-4-oxoquinolin-3-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1cn(C)c2ccccc2c1=O
InChIInChI=1S/C13H11NO3/c1-8(13(16)17)10-7-14(2)11-6-4-3-5-9(11)12(10)15/h3-7H,1H2,2H3,(H,16,17)
InChIKeyBEBLGJJQJHLXHJ-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.64
Rot. Bonds2

About 2-(1-methyl-4-oxoquinolin-3-yl)prop-2-enoic acid

2-(1-methyl-4-oxoquinolin-3-yl)prop-2-enoic acid (PubChem CID 70512999) has the molecular formula C13H11NO3 and a molecular weight of 229.23 g/mol. Its IUPAC name is 2-(1-methyl-4-oxoquinolin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(1-methyl-4-oxoquinolin-3-yl)prop-2-enoic acid
PubChem CID70512999
Molecular FormulaC13H11NO3
Molecular Weight229.23 g/mol
Exact Mass229.07
IUPAC Name2-(1-methyl-4-oxoquinolin-3-yl)prop-2-enoic acid
SMILESC=C(C(=O)O)c1cn(C)c2ccccc2c1=O
InChIInChI=1S/C13H11NO3/c1-8(13(16)17)10-7-14(2)11-6-4-3-5-9(11)12(10)15/h3-7H,1H2,2H3,(H,16,17)
InChIKeyBEBLGJJQJHLXHJ-UHFFFAOYSA-N
XLogP1.64
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methoxy-1-methyl-4-oxoquinolin-3-yl)prop-2-enoic acid
CID 70510387
ethane;2-(1-methylindol-3-yl)-2-oxoacetic acid
CID 91016552
1-methylindole-3-carbothioic S-acid
CID 116918837
chloro 1-methylindole-3-carboxylate
CID 69132264
3-bromo-1-methylquinolin-4-one
CID 23279589
3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-methylquinolin-4-one
CID 30131761
2-(1-methylindol-3-yl)-2-oxoacetamide
CID 594179
1-methyl-N-phenylindole-3-carboxamide
CID 9038340
2,2-dimethyl-3-(1-methylindol-3-yl)-3-oxopropanoic acid
CID 116918097
N-[(1R)-1-(4-bromophenyl)ethyl]-1-methyl-4-oxoquinoline-3-carboxamide
CID 30131803
2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 57310386
2-(methanesulfonamido)-3-[(1-methyl-4-oxoquinoline-3-carbonyl)amino]propanoic acid
CID 18685833

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-4-oxoquinolin-3-yl)prop-2-enoic acid?
The IUPAC name of 2-(1-methyl-4-oxoquinolin-3-yl)prop-2-enoic acid (CID 70512999) is 2-(1-methyl-4-oxoquinolin-3-yl)prop-2-enoic acid.
What is the SMILES notation for 2-(1-methyl-4-oxoquinolin-3-yl)prop-2-enoic acid?
The canonical SMILES for 2-(1-methyl-4-oxoquinolin-3-yl)prop-2-enoic acid is C=C(C(=O)O)c1cn(C)c2ccccc2c1=O.
What is the InChIKey of 2-(1-methyl-4-oxoquinolin-3-yl)prop-2-enoic acid?
The InChIKey is BEBLGJJQJHLXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3/c1-8(13(16)17)10-7-14(2)11-6-4-3-5-9(11)12(10)15/h3-7H,1H2,2H3,(H,16,17).
What are the key properties of 2-(1-methyl-4-oxoquinolin-3-yl)prop-2-enoic acid?
2-(1-methyl-4-oxoquinolin-3-yl)prop-2-enoic acid has a molecular weight of 229.23 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-4-oxoquinolin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 70512999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).