3-(1-cyclohex-2-en-1-yl-1-isocyanoethyl)cyclohexene

C15H21N — CID 123300820

IUPAC3-(1-cyclohex-2-en-1-yl-1-isocyanoethyl)cyclohexene
SMILES[C-]#[N+]C(C)(C1C=CCCC1)C1C=CCCC1
InChIInChI=1S/C15H21N/c1-15(16-2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h5,7,9,11,13-14H,3-4,6,8,10,12H2,1H3
InChIKeyPRUWQPRRMXGUJK-UHFFFAOYSA-N
MW215.34 g/mol
LogP4.38
Rot. Bonds2

About 3-(1-cyclohex-2-en-1-yl-1-isocyanoethyl)cyclohexene

3-(1-cyclohex-2-en-1-yl-1-isocyanoethyl)cyclohexene (PubChem CID 123300820) has the molecular formula C15H21N and a molecular weight of 215.34 g/mol. Its IUPAC name is 3-(1-cyclohex-2-en-1-yl-1-isocyanoethyl)cyclohexene.

Molecular Properties

Compound Name3-(1-cyclohex-2-en-1-yl-1-isocyanoethyl)cyclohexene
PubChem CID123300820
Molecular FormulaC15H21N
Molecular Weight215.34 g/mol
Exact Mass215.17
IUPAC Name3-(1-cyclohex-2-en-1-yl-1-isocyanoethyl)cyclohexene
SMILES[C-]#[N+]C(C)(C1C=CCCC1)C1C=CCCC1
InChIInChI=1S/C15H21N/c1-15(16-2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h5,7,9,11,13-14H,3-4,6,8,10,12H2,1H3
InChIKeyPRUWQPRRMXGUJK-UHFFFAOYSA-N
XLogP4.38
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-[(2S)-2-isocyano-6-methylhept-5-en-2-yl]-1-methylcyclohexene
CID 24179110
(4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene
CID 164666388
4-(2-Isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene
CID 74051626
3-(1-Isocyanocyclopropyl)cyclohexene
CID 58555250
(1S,5R)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 58555286
4-(5-Isocyano-5-methylhexan-2-yl)-1-methylcyclohexene
CID 58555311
(1S,5R)-2-(3-isocyano-3-methylbutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 59350072
1-Isocyano-1-(3-methylbut-2-enyl)cyclohexane
CID 59350185
3-(2-Isocyanopropan-2-yl)cyclohexene
CID 59350190
2-[(1S)-cyclohex-2-en-1-yl]-1,6-dimethylcyclohex-3-en-1-amine
CID 71235727
(1R,5S)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 88870975
(1R,5S)-2-(3-isocyano-3-methylbutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 89058371

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohex-2-en-1-yl-1-isocyanoethyl)cyclohexene?
The IUPAC name of 3-(1-cyclohex-2-en-1-yl-1-isocyanoethyl)cyclohexene (CID 123300820) is 3-(1-cyclohex-2-en-1-yl-1-isocyanoethyl)cyclohexene.
What is the SMILES notation for 3-(1-cyclohex-2-en-1-yl-1-isocyanoethyl)cyclohexene?
The canonical SMILES for 3-(1-cyclohex-2-en-1-yl-1-isocyanoethyl)cyclohexene is [C-]#[N+]C(C)(C1C=CCCC1)C1C=CCCC1.
What is the InChIKey of 3-(1-cyclohex-2-en-1-yl-1-isocyanoethyl)cyclohexene?
The InChIKey is PRUWQPRRMXGUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N/c1-15(16-2,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h5,7,9,11,13-14H,3-4,6,8,10,12H2,1H3.
What are the key properties of 3-(1-cyclohex-2-en-1-yl-1-isocyanoethyl)cyclohexene?
3-(1-cyclohex-2-en-1-yl-1-isocyanoethyl)cyclohexene has a molecular weight of 215.34 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohex-2-en-1-yl-1-isocyanoethyl)cyclohexene is sourced from PubChem (CID 123300820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).