methyl (Z)-4-(3-carbamoylanilino)-4-oxobut-2-enoate

C12H12N2O4 — CID 118732826

IUPACmethyl (Z)-4-(3-carbamoylanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C\C(=O)Nc1cccc(C(N)=O)c1
InChIInChI=1S/C12H12N2O4/c1-18-11(16)6-5-10(15)14-9-4-2-3-8(7-9)12(13)17/h2-7H,1H3,(H2,13,17)(H,14,15)/b6-5-
InChIKeyKXULAXICDCSUDZ-WAYWQWQTSA-N
MW248.24 g/mol
LogP0.45
Rot. Bonds4

About methyl (Z)-4-(3-carbamoylanilino)-4-oxobut-2-enoate

methyl (Z)-4-(3-carbamoylanilino)-4-oxobut-2-enoate (PubChem CID 118732826) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl (Z)-4-(3-carbamoylanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(3-carbamoylanilino)-4-oxobut-2-enoate
PubChem CID118732826
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Namemethyl (Z)-4-(3-carbamoylanilino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C\C(=O)Nc1cccc(C(N)=O)c1
InChIInChI=1S/C12H12N2O4/c1-18-11(16)6-5-10(15)14-9-4-2-3-8(7-9)12(13)17/h2-7H,1H3,(H2,13,17)(H,14,15)/b6-5-
InChIKeyKXULAXICDCSUDZ-WAYWQWQTSA-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'}

Analyze methyl (Z)-4-(3-carbamoylanilino)-4-oxobut-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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(3-carbamoylanilino)-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-4-(3-carbamoylanilino)-4-oxobut-2-enoate (CID 118732826) is methyl (Z)-4-(3-carbamoylanilino)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-4-(3-carbamoylanilino)-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-4-(3-carbamoylanilino)-4-oxobut-2-enoate is COC(=O)/C=C\C(=O)Nc1cccc(C(N)=O)c1.
What is the InChIKey of methyl (Z)-4-(3-carbamoylanilino)-4-oxobut-2-enoate?
The InChIKey is KXULAXICDCSUDZ-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-18-11(16)6-5-10(15)14-9-4-2-3-8(7-9)12(13)17/h2-7H,1H3,(H2,13,17)(H,14,15)/b6-5-.
What are the key properties of methyl (Z)-4-(3-carbamoylanilino)-4-oxobut-2-enoate?
methyl (Z)-4-(3-carbamoylanilino)-4-oxobut-2-enoate 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 (Z)-4-(3-carbamoylanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 118732826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).