3-[cyclohex-2-en-1-yl(isocyano)methyl]cyclohexene

C14H19N — CID 123345087

IUPAC3-[cyclohex-2-en-1-yl(isocyano)methyl]cyclohexene
SMILES[C-]#[N+]C(C1C=CCCC1)C1C=CCCC1
InChIInChI=1S/C14H19N/c1-15-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h4,6,8,10,12-14H,2-3,5,7,9,11H2
InChIKeyLCQOLKBBYINKNX-UHFFFAOYSA-N
MW201.31 g/mol
LogP3.99
Rot. Bonds2

About 3-[cyclohex-2-en-1-yl(isocyano)methyl]cyclohexene

3-[cyclohex-2-en-1-yl(isocyano)methyl]cyclohexene (PubChem CID 123345087) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 3-[cyclohex-2-en-1-yl(isocyano)methyl]cyclohexene.

Molecular Properties

Compound Name3-[cyclohex-2-en-1-yl(isocyano)methyl]cyclohexene
PubChem CID123345087
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name3-[cyclohex-2-en-1-yl(isocyano)methyl]cyclohexene
SMILES[C-]#[N+]C(C1C=CCCC1)C1C=CCCC1
InChIInChI=1S/C14H19N/c1-15-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h4,6,8,10,12-14H,2-3,5,7,9,11H2
InChIKeyLCQOLKBBYINKNX-UHFFFAOYSA-N
XLogP3.99
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 53.99
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

2-Cyclohex-3-en-1-ylcyclohex-3-en-1-amine
CID 89394766
2-[(1S)-cyclohex-2-en-1-yl]cyclohex-3-en-1-amine
CID 89394815
3-(1-Cyclohex-2-en-1-yl-1-isocyanoethyl)cyclohexene
CID 123300820
N-[di(cyclohex-2-en-1-yl)methyl]-N-methylethanamine
CID 123507209
2-Cyclohex-2-en-1-ylcyclohex-3-en-1-amine
CID 123587669
3-(2-Isocyanoethyl)cyclohexene
CID 123828561
5-Cyclohex-3-en-1-ylcyclohex-3-en-1-amine
CID 135218035
Di(cyclohex-2-en-1-yl)methanamine
CID 140495350
3-(Cyclohexen-1-yl)-1-cyclohex-2-en-1-ylpropan-1-amine
CID 145631044
1-(5-Isocyano-6-methylheptan-2-yl)-4-methylcyclohexene
CID 20847500
(4R)-4-[(4E)-1-isocyano-5,9-dimethyldeca-4,8-dienyl]-1-methylcyclohexene
CID 102431449
Cyclohex-2-en-1-yl(cyclohexyl)methanamine
CID 130054037

Frequently Asked Questions

What is the IUPAC name of 3-[cyclohex-2-en-1-yl(isocyano)methyl]cyclohexene?
The IUPAC name of 3-[cyclohex-2-en-1-yl(isocyano)methyl]cyclohexene (CID 123345087) is 3-[cyclohex-2-en-1-yl(isocyano)methyl]cyclohexene.
What is the SMILES notation for 3-[cyclohex-2-en-1-yl(isocyano)methyl]cyclohexene?
The canonical SMILES for 3-[cyclohex-2-en-1-yl(isocyano)methyl]cyclohexene is [C-]#[N+]C(C1C=CCCC1)C1C=CCCC1.
What is the InChIKey of 3-[cyclohex-2-en-1-yl(isocyano)methyl]cyclohexene?
The InChIKey is LCQOLKBBYINKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-15-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h4,6,8,10,12-14H,2-3,5,7,9,11H2.
What are the key properties of 3-[cyclohex-2-en-1-yl(isocyano)methyl]cyclohexene?
3-[cyclohex-2-en-1-yl(isocyano)methyl]cyclohexene has a molecular weight of 201.31 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohex-2-en-1-yl(isocyano)methyl]cyclohexene is sourced from PubChem (CID 123345087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).