methyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate

C12H10N2O3 — CID 136732083

IUPACmethyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C12H10N2O3/c1-17-11(15)7-6-10-13-9-5-3-2-4-8(9)12(16)14-10/h2-7H,1H3,(H,13,14,16)/b7-6+
InChIKeyNLXSGIVCMOTQIO-VOTSOKGWSA-N
MW230.22 g/mol
LogP1.11
Rot. Bonds2

About methyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate

methyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate (PubChem CID 136732083) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate
PubChem CID136732083
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Namemethyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C12H10N2O3/c1-17-11(15)7-6-10-13-9-5-3-2-4-8(9)12(16)14-10/h2-7H,1H3,(H,13,14,16)/b7-6+
InChIKeyNLXSGIVCMOTQIO-VOTSOKGWSA-N
XLogP1.11
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxyethyl N-[(Z)-2-(4-oxo-3H-quinazolin-2-yl)ethenyl]carbamate
CID 135401356
2-(2-naphthalen-1-ylethenyl)-3H-quinazolin-4-one
CID 135471735
2-[(E)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135676942
2-[2-(2-aminophenyl)ethenyl]-3H-quinazolin-4-one
CID 137193134
2-[2-(4-ethylphenyl)ethenyl]-3H-quinazolin-4-one
CID 135517947
2-[(Z)-2-(2,5-dimethylphenyl)ethenyl]-3H-quinazolin-4-one
CID 136861073
2-[(E)-2-(5-bromo-2-hydroxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135514039
2-[2-(4-ethoxy-3-methoxyphenyl)ethenyl]-3H-quinazolin-4-one
CID 135413589
[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 135816779
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 135720123
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
N-(2-methoxyphenyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 137108213

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate (CID 136732083) is methyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate is COC(=O)/C=C/c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of methyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate?
The InChIKey is NLXSGIVCMOTQIO-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-17-11(15)7-6-10-13-9-5-3-2-4-8(9)12(16)14-10/h2-7H,1H3,(H,13,14,16)/b7-6+.
What are the key properties of methyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate?
methyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate has a molecular weight of 230.22 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate is sourced from PubChem (CID 136732083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).