2-(4-nitrophenyl)-2-prop-2-enylcyclohexan-1-one

C15H17NO3 — CID 132535562

IUPAC2-(4-nitrophenyl)-2-prop-2-enylcyclohexan-1-one
SMILESC=CCC1(c2ccc([N+](=O)[O-])cc2)CCCCC1=O
InChIInChI=1S/C15H17NO3/c1-2-10-15(11-4-3-5-14(15)17)12-6-8-13(9-7-12)16(18)19/h2,6-9H,1,3-5,10-11H2
InChIKeyLCPOVYULJILJJE-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.55
Rot. Bonds4

About 2-(4-nitrophenyl)-2-prop-2-enylcyclohexan-1-one

2-(4-nitrophenyl)-2-prop-2-enylcyclohexan-1-one (PubChem CID 132535562) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-2-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Name2-(4-nitrophenyl)-2-prop-2-enylcyclohexan-1-one
PubChem CID132535562
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name2-(4-nitrophenyl)-2-prop-2-enylcyclohexan-1-one
SMILESC=CCC1(c2ccc([N+](=O)[O-])cc2)CCCCC1=O
InChIInChI=1S/C15H17NO3/c1-2-10-15(11-4-3-5-14(15)17)12-6-8-13(9-7-12)16(18)19/h2,6-9H,1,3-5,10-11H2
InChIKeyLCPOVYULJILJJE-UHFFFAOYSA-N
XLogP3.55
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-naphthalen-2-yl-2-prop-2-enylcyclohexan-1-one
CID 86212741
2-[3,4-bis(methylideneamino)phenyl]-2-prop-2-enylcyclohexan-1-one
CID 177061566
(2S)-2-(3-methoxyphenyl)-2-prop-2-enylcyclohexan-1-one
CID 135043755
2-fluoro-2-prop-2-enylcyclododecan-1-one
CID 14342872
2-(bromomethyl)-2-phenylcyclotridecan-1-one
CID 132609011
3-ethyl-3-(4-nitrophenyl)pyrrolidin-2-one
CID 118347838
1-but-3-enyl-4-nitrobenzene
CID 18993436
1-[1-(iodomethyl)cyclobutyl]-4-nitrobenzene
CID 59362303
(2S)-2-benzyl-2-prop-2-enylcyclohexan-1-one
CID 11183780
[1-(4-nitrophenyl)cyclopropyl]methanamine
CID 16641700
3,3-bis(4-nitrophenyl)piperidine-2-carbaldehyde
CID 174734865
3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]
CID 59218410

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-2-prop-2-enylcyclohexan-1-one?
The IUPAC name of 2-(4-nitrophenyl)-2-prop-2-enylcyclohexan-1-one (CID 132535562) is 2-(4-nitrophenyl)-2-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for 2-(4-nitrophenyl)-2-prop-2-enylcyclohexan-1-one?
The canonical SMILES for 2-(4-nitrophenyl)-2-prop-2-enylcyclohexan-1-one is C=CCC1(c2ccc([N+](=O)[O-])cc2)CCCCC1=O.
What is the InChIKey of 2-(4-nitrophenyl)-2-prop-2-enylcyclohexan-1-one?
The InChIKey is LCPOVYULJILJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-10-15(11-4-3-5-14(15)17)12-6-8-13(9-7-12)16(18)19/h2,6-9H,1,3-5,10-11H2.
What are the key properties of 2-(4-nitrophenyl)-2-prop-2-enylcyclohexan-1-one?
2-(4-nitrophenyl)-2-prop-2-enylcyclohexan-1-one has a molecular weight of 259.31 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-2-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 132535562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).