N-[3-(hydroxyamino)-4-oxobut-3-en-2-yl]-3-phenylprop-2-enamide

C13H14N2O3 — CID 176530208

IUPACN-[3-(hydroxyamino)-4-oxobut-3-en-2-yl]-3-phenylprop-2-enamide
SMILESCC(NC(=O)C=Cc1ccccc1)C(=C=O)NO
InChIInChI=1S/C13H14N2O3/c1-10(12(9-16)15-18)14-13(17)8-7-11-5-3-2-4-6-11/h2-8,10,15,18H,1H3,(H,14,17)
InChIKeyBIMIRKXXAPOQFR-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.90
Rot. Bonds5

About N-[3-(hydroxyamino)-4-oxobut-3-en-2-yl]-3-phenylprop-2-enamide

N-[3-(hydroxyamino)-4-oxobut-3-en-2-yl]-3-phenylprop-2-enamide (PubChem CID 176530208) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-[3-(hydroxyamino)-4-oxobut-3-en-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[3-(hydroxyamino)-4-oxobut-3-en-2-yl]-3-phenylprop-2-enamide
PubChem CID176530208
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC NameN-[3-(hydroxyamino)-4-oxobut-3-en-2-yl]-3-phenylprop-2-enamide
SMILESCC(NC(=O)C=Cc1ccccc1)C(=C=O)NO
InChIInChI=1S/C13H14N2O3/c1-10(12(9-16)15-18)14-13(17)8-7-11-5-3-2-4-6-11/h2-8,10,15,18H,1H3,(H,14,17)
InChIKeyBIMIRKXXAPOQFR-UHFFFAOYSA-N
XLogP0.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-(hydroxyamino)-4-oxobut-3-en-2-yl]-3-phenylprop-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-methyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 75266241
3-phenyl-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 7074355
N-(2-hydroxyethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 110877634
N-(1-hydroxypropan-2-yl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 110887309
N-[(2S)-1-hydroxypropan-2-yl]-3-phenylprop-2-enamide
CID 79023633
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435
(2R)-3-methyl-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79011095
(E)-N-(1-hydroxypropan-2-yl)-3-phenylprop-2-enamide
CID 6434086
3-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 6078411
N-(4-acetamidophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51160433
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 9041528
(E)-N-[1-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-1-oxopropan-2-yl]-3-phenylprop-2-enamide
CID 75478030

Frequently Asked Questions

What is the IUPAC name of N-[3-(hydroxyamino)-4-oxobut-3-en-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of N-[3-(hydroxyamino)-4-oxobut-3-en-2-yl]-3-phenylprop-2-enamide (CID 176530208) is N-[3-(hydroxyamino)-4-oxobut-3-en-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[3-(hydroxyamino)-4-oxobut-3-en-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[3-(hydroxyamino)-4-oxobut-3-en-2-yl]-3-phenylprop-2-enamide is CC(NC(=O)C=Cc1ccccc1)C(=C=O)NO.
What is the InChIKey of N-[3-(hydroxyamino)-4-oxobut-3-en-2-yl]-3-phenylprop-2-enamide?
The InChIKey is BIMIRKXXAPOQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-10(12(9-16)15-18)14-13(17)8-7-11-5-3-2-4-6-11/h2-8,10,15,18H,1H3,(H,14,17).
What are the key properties of N-[3-(hydroxyamino)-4-oxobut-3-en-2-yl]-3-phenylprop-2-enamide?
N-[3-(hydroxyamino)-4-oxobut-3-en-2-yl]-3-phenylprop-2-enamide has a molecular weight of 246.27 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(hydroxyamino)-4-oxobut-3-en-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 176530208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).