N-[3-(4-oxocyclohex-2-en-1-yl)propyl]prop-2-enamide

C12H17NO2 — CID 121009861

IUPACN-[3-(4-oxocyclohex-2-en-1-yl)propyl]prop-2-enamide
SMILESC=CC(=O)NCCCC1C=CC(=O)CC1
InChIInChI=1S/C12H17NO2/c1-2-12(15)13-9-3-4-10-5-7-11(14)8-6-10/h2,5,7,10H,1,3-4,6,8-9H2,(H,13,15)
InChIKeyKRNSHUYQDNQXFP-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.60
Rot. Bonds5

About N-[3-(4-oxocyclohex-2-en-1-yl)propyl]prop-2-enamide

N-[3-(4-oxocyclohex-2-en-1-yl)propyl]prop-2-enamide (PubChem CID 121009861) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is N-[3-(4-oxocyclohex-2-en-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(4-oxocyclohex-2-en-1-yl)propyl]prop-2-enamide
PubChem CID121009861
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC NameN-[3-(4-oxocyclohex-2-en-1-yl)propyl]prop-2-enamide
SMILESC=CC(=O)NCCCC1C=CC(=O)CC1
InChIInChI=1S/C12H17NO2/c1-2-12(15)13-9-3-4-10-5-7-11(14)8-6-10/h2,5,7,10H,1,3-4,6,8-9H2,(H,13,15)
InChIKeyKRNSHUYQDNQXFP-UHFFFAOYSA-N
XLogP1.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Lanyuamide I
CID 5318939
3-Isobutylpropanamide-2-cyclopenten-1-one
CID 11708293
2-(4-oxo-5-pentylcyclopent-2-en-1-yl)-N-propan-2-ylacetamide
CID 44562699
(1S,4R,5R,6S)-N-(2-methylpropyl)-5-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide
CID 11259394
(1S,4R,5R,6S)-N-(2-methylpropyl)-6-[(E)-3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,5-dipentylcyclohex-2-ene-1-carboxamide
CID 53243800
N-[(1R,2R,4E,8E)-2,6,6,9-tetramethyl-3-oxocycloundeca-4,8-dien-1-yl]acetamide
CID 52941926
(1S,5R)-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-8-oxo-4-propan-2-ylspiro[4.5]deca-3,9-diene-1-carboxamide
CID 127042780
N-(2-methylpropyl)-5-[3-(2-methylpropylamino)-3-oxoprop-1-enyl]-4,6-dipentylcyclohex-2-ene-1-carboxamide
CID 72773054
N-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide
CID 86161485
(S)-N-butyl-2,2-difluoro-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide
CID 168720283
(S)-2,2-difluoro-N-isopropyl-4-(4-methyl-5-oxocyclohex-3-en-1-yl)pent-4-enamide
CID 168720284
(2E,4E)-N-(2-methylpropyl)-12-oxooctadeca-2,4-dienamide
CID 13846799

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-oxocyclohex-2-en-1-yl)propyl]prop-2-enamide?
The IUPAC name of N-[3-(4-oxocyclohex-2-en-1-yl)propyl]prop-2-enamide (CID 121009861) is N-[3-(4-oxocyclohex-2-en-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for N-[3-(4-oxocyclohex-2-en-1-yl)propyl]prop-2-enamide?
The canonical SMILES for N-[3-(4-oxocyclohex-2-en-1-yl)propyl]prop-2-enamide is C=CC(=O)NCCCC1C=CC(=O)CC1.
What is the InChIKey of N-[3-(4-oxocyclohex-2-en-1-yl)propyl]prop-2-enamide?
The InChIKey is KRNSHUYQDNQXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-12(15)13-9-3-4-10-5-7-11(14)8-6-10/h2,5,7,10H,1,3-4,6,8-9H2,(H,13,15).
What are the key properties of N-[3-(4-oxocyclohex-2-en-1-yl)propyl]prop-2-enamide?
N-[3-(4-oxocyclohex-2-en-1-yl)propyl]prop-2-enamide has a molecular weight of 207.27 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-oxocyclohex-2-en-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 121009861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).