methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate

C12H12N2O4 — CID 715634

IUPACmethyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C=CC(N)=O)cc1
InChIInChI=1S/C12H12N2O4/c1-18-12(17)8-2-4-9(5-3-8)14-11(16)7-6-10(13)15/h2-7H,1H3,(H2,13,15)(H,14,16)
InChIKeyUPRIEMUVAZRXEV-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.45
Rot. Bonds4

About methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate

methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate (PubChem CID 715634) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate
PubChem CID715634
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Namemethyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C=CC(N)=O)cc1
InChIInChI=1S/C12H12N2O4/c1-18-12(17)8-2-4-9(5-3-8)14-11(16)7-6-10(13)15/h2-7H,1H3,(H2,13,15)(H,14,16)
InChIKeyUPRIEMUVAZRXEV-UHFFFAOYSA-N
XLogP0.45
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.45
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

4-(4-methoxycarbonylanilino)-4-oxobut-2-enoic acid
CID 680908
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CID 8884646
N'-(4-hydroxyphenyl)but-2-enediamide
CID 54373747
(Z)-4-[4-(2-methoxyethoxycarbonyl)anilino]-4-oxobut-2-enoic acid
CID 28811113
methyl 4-[(E)-3-amino-3-oxoprop-1-enyl]benzoate
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methyl 4-[3-(2-bromophenyl)prop-2-enoylamino]benzoate
CID 78777184
methyl 4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 26274205
methyl 4-[(4-carbamoylbenzoyl)amino]benzoate
CID 30845691
methyl 4-[(4-carbamoylphenyl)carbamoyl]benzoate
CID 5085217
methyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 963838
CID 162324012
CID 162324012

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate?
The IUPAC name of methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate (CID 715634) is methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate?
The canonical SMILES for methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate is COC(=O)c1ccc(NC(=O)C=CC(N)=O)cc1.
What is the InChIKey of methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate?
The InChIKey is UPRIEMUVAZRXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-18-12(17)8-2-4-9(5-3-8)14-11(16)7-6-10(13)15/h2-7H,1H3,(H2,13,15)(H,14,16).
What are the key properties of methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate?
methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate has a molecular weight of 248.24 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-amino-4-oxobut-2-enoyl)amino]benzoate is sourced from PubChem (CID 715634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).