1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene

C14H17NO2 — CID 90317395

IUPAC1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(CCC2CC=CCC2)c1
InChIInChI=1S/C14H17NO2/c16-15(17)14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-2,4,7-8,11-12H,3,5-6,9-10H2
InChIKeyZEDCLDBAGXXYEN-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.88
Rot. Bonds4

About 1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene

1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene (PubChem CID 90317395) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene.

Molecular Properties

Compound Name1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene
PubChem CID90317395
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(CCC2CC=CCC2)c1
InChIInChI=1S/C14H17NO2/c16-15(17)14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-2,4,7-8,11-12H,3,5-6,9-10H2
InChIKeyZEDCLDBAGXXYEN-UHFFFAOYSA-N
XLogP3.88
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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CID 53237888
1-(3-bromo-3-cyclopentylpropyl)-3-nitrobenzene
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CID 157363920
CID 157363920
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
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N-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-(3-nitrophenyl)piperazine-1-carboxamide
CID 95267068
1-(cyclohexyloxymethyl)-3-nitrobenzene
CID 11264832
2-cyclopentyl-N-[(3-nitrophenyl)methyl]ethanamine
CID 60732590
O-[2-(3-nitrophenyl)ethyl]hydroxylamine
CID 67062828
1-cyclohex-3-en-1-yl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66221997
cyclohex-3-en-1-ylmethyl 5-methyl-1-(3-nitrophenyl)triazole-4-carboxylate
CID 78859280

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene?
The IUPAC name of 1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene (CID 90317395) is 1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene.
What is the SMILES notation for 1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene?
The canonical SMILES for 1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene is O=[N+]([O-])c1cccc(CCC2CC=CCC2)c1.
What is the InChIKey of 1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene?
The InChIKey is ZEDCLDBAGXXYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c16-15(17)14-8-4-7-13(11-14)10-9-12-5-2-1-3-6-12/h1-2,4,7-8,11-12H,3,5-6,9-10H2.
What are the key properties of 1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene?
1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene has a molecular weight of 231.30 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohex-3-en-1-ylethyl)-3-nitrobenzene is sourced from PubChem (CID 90317395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).