N-(4-carbamoyliminobut-2-en-2-yl)prop-2-enamide

C8H11N3O2 — CID 141236563

IUPACN-(4-carbamoyliminobut-2-en-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(C)=CC=NC(N)=O
InChIInChI=1S/C8H11N3O2/c1-3-7(12)11-6(2)4-5-10-8(9)13/h3-5H,1H2,2H3,(H2,9,13)(H,11,12)
InChIKeyGDHLWGOPZGBSAU-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.34
Rot. Bonds3

About N-(4-carbamoyliminobut-2-en-2-yl)prop-2-enamide

N-(4-carbamoyliminobut-2-en-2-yl)prop-2-enamide (PubChem CID 141236563) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is N-(4-carbamoyliminobut-2-en-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-carbamoyliminobut-2-en-2-yl)prop-2-enamide
PubChem CID141236563
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC NameN-(4-carbamoyliminobut-2-en-2-yl)prop-2-enamide
SMILESC=CC(=O)NC(C)=CC=NC(N)=O
InChIInChI=1S/C8H11N3O2/c1-3-7(12)11-6(2)4-5-10-8(9)13/h3-5H,1H2,2H3,(H2,9,13)(H,11,12)
InChIKeyGDHLWGOPZGBSAU-UHFFFAOYSA-N
XLogP0.34
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-(4-carbamoyliminobut-2-en-2-yl)prop-2-enamide 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

N-[(3E)-5-methyliminopenta-1,3-dien-3-yl]acetamide
CID 23388689
N-(5-methyliminopenta-1,3-dien-3-yl)acetamide
CID 74046699
N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]acetamide
CID 90091431
N-(3-methyliminoprop-1-en-2-yl)prop-2-enamide
CID 90098249
N-(2H-azepin-6-yl)acetamide
CID 123439367
N-[(1E)-1-(prop-2-enylideneamino)buta-1,3-dien-2-yl]acetamide
CID 137490218
N-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]acetamide
CID 137490373
N-[(1Z,3E)-1-(ethylideneamino)penta-1,3-dien-3-yl]acetamide
CID 143106770
N-(2H-azepin-4-yl)acetamide;ethane
CID 145510909
ethane;N-[(E)-1-methyliminobut-2-en-2-yl]acetamide
CID 170568844
ethane;N-[(E)-1-ethyliminobut-2-en-2-yl]acetamide;molecular hydrogen
CID 170752129
N-[(1E)-1-amino-1-(ethylideneamino)buta-1,3-dien-2-yl]acetamide
CID 173513743

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamoyliminobut-2-en-2-yl)prop-2-enamide?
The IUPAC name of N-(4-carbamoyliminobut-2-en-2-yl)prop-2-enamide (CID 141236563) is N-(4-carbamoyliminobut-2-en-2-yl)prop-2-enamide.
What is the SMILES notation for N-(4-carbamoyliminobut-2-en-2-yl)prop-2-enamide?
The canonical SMILES for N-(4-carbamoyliminobut-2-en-2-yl)prop-2-enamide is C=CC(=O)NC(C)=CC=NC(N)=O.
What is the InChIKey of N-(4-carbamoyliminobut-2-en-2-yl)prop-2-enamide?
The InChIKey is GDHLWGOPZGBSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-3-7(12)11-6(2)4-5-10-8(9)13/h3-5H,1H2,2H3,(H2,9,13)(H,11,12).
What are the key properties of N-(4-carbamoyliminobut-2-en-2-yl)prop-2-enamide?
N-(4-carbamoyliminobut-2-en-2-yl)prop-2-enamide has a molecular weight of 181.19 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamoyliminobut-2-en-2-yl)prop-2-enamide is sourced from PubChem (CID 141236563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).