methyl 3-(2-oxobut-3-enylamino)benzoate

C12H13NO3 — CID 66770331

IUPACmethyl 3-(2-oxobut-3-enylamino)benzoate
SMILESC=CC(=O)CNc1cccc(C(=O)OC)c1
InChIInChI=1S/C12H13NO3/c1-3-11(14)8-13-10-6-4-5-9(7-10)12(15)16-2/h3-7,13H,1,8H2,2H3
InChIKeyOTOWNKMUEBMOLY-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.64
Rot. Bonds5

About methyl 3-(2-oxobut-3-enylamino)benzoate

methyl 3-(2-oxobut-3-enylamino)benzoate (PubChem CID 66770331) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 3-(2-oxobut-3-enylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-oxobut-3-enylamino)benzoate
PubChem CID66770331
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 3-(2-oxobut-3-enylamino)benzoate
SMILESC=CC(=O)CNc1cccc(C(=O)OC)c1
InChIInChI=1S/C12H13NO3/c1-3-11(14)8-13-10-6-4-5-9(7-10)12(15)16-2/h3-7,13H,1,8H2,2H3
InChIKeyOTOWNKMUEBMOLY-UHFFFAOYSA-N
XLogP1.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(2-oxobut-3-enylamino)benzoate 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

methyl 3-[(2-methoxy-2-oxoethyl)amino]benzoate
CID 22080521
methyl 3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 108992868
methyl 3-[[3,5-bis(prop-2-enyl)phenyl]methylamino]benzoate
CID 135233265
methyl 3-(methylsulfonylmethylamino)benzoate
CID 68947045
methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate
CID 36587024
methyl 3-[(3-methoxy-2-methyl-3-oxopropyl)amino]benzoate
CID 82316702
methyl 3-[[2-(cyclopentylamino)-2-oxoethyl]amino]benzoate
CID 108993498
methyl 3-[[3-(diethylamino)-3-oxopropyl]amino]benzoate
CID 109030650
methyl 3-[[2-(2-ethyl-6-methylanilino)-2-oxoethyl]amino]benzoate
CID 109007805
methyl 3-[[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]amino]benzoate
CID 36586938
methyl 3-[[2-(2,3-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 34067227
methyl 3-hydrazinylbenzoate;hydrochloride
CID 23285088

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-oxobut-3-enylamino)benzoate?
The IUPAC name of methyl 3-(2-oxobut-3-enylamino)benzoate (CID 66770331) is methyl 3-(2-oxobut-3-enylamino)benzoate.
What is the SMILES notation for methyl 3-(2-oxobut-3-enylamino)benzoate?
The canonical SMILES for methyl 3-(2-oxobut-3-enylamino)benzoate is C=CC(=O)CNc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(2-oxobut-3-enylamino)benzoate?
The InChIKey is OTOWNKMUEBMOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-11(14)8-13-10-6-4-5-9(7-10)12(15)16-2/h3-7,13H,1,8H2,2H3.
What are the key properties of methyl 3-(2-oxobut-3-enylamino)benzoate?
methyl 3-(2-oxobut-3-enylamino)benzoate has a molecular weight of 219.24 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-oxobut-3-enylamino)benzoate is sourced from PubChem (CID 66770331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).