1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one

C14H14N2O4 — CID 164563597

IUPAC1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCCCC1=O
InChIInChI=1S/C14H14N2O4/c17-13-6-1-2-9-15(13)14(18)8-7-11-4-3-5-12(10-11)16(19)20/h3-5,7-8,10H,1-2,6,9H2/b8-7+
InChIKeyQVXALFBMJLTWNJ-BQYQJAHWSA-N
MW274.28 g/mol
LogP2.15
Rot. Bonds3

About 1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one

1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one (PubChem CID 164563597) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one.

Molecular Properties

Compound Name1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one
PubChem CID164563597
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCCCC1=O
InChIInChI=1S/C14H14N2O4/c17-13-6-1-2-9-15(13)14(18)8-7-11-4-3-5-12(10-11)16(19)20/h3-5,7-8,10H,1-2,6,9H2/b8-7+
InChIKeyQVXALFBMJLTWNJ-BQYQJAHWSA-N
XLogP2.15
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one 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

1-[1-[3-(3-nitrophenyl)prop-2-enoyl]piperidin-4-yl]piperidin-2-one
CID 71848093
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 141126730
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
[2-(azocan-1-yl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9290974
(Z)-3-(3-nitrophenyl)-1-[(3R)-3-pyrrolidin-1-ylpiperidin-1-yl]prop-2-en-1-one
CID 98513021
(Z)-3-(3-nitrophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 92910452
(E)-1-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 16962962
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 6064890
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 39688380
N,N-dimethyl-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2,3-dihydroindole-5-sulfonamide
CID 26769636

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one?
The IUPAC name of 1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one (CID 164563597) is 1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one.
What is the SMILES notation for 1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one?
The canonical SMILES for 1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCCCC1=O.
What is the InChIKey of 1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one?
The InChIKey is QVXALFBMJLTWNJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-13-6-1-2-9-15(13)14(18)8-7-11-4-3-5-12(10-11)16(19)20/h3-5,7-8,10H,1-2,6,9H2/b8-7+.
What are the key properties of 1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one?
1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one has a molecular weight of 274.28 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperidin-2-one is sourced from PubChem (CID 164563597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).