3-(2-isocyanoethyl)cyclohexene

C9H13N — CID 123828561

IUPAC3-(2-isocyanoethyl)cyclohexene
SMILES[C-]#[N+]CCC1C=CCCC1
InChIInChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h3,5,9H,2,4,6-8H2
InChIKeyFDCILJLZEJUPOB-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.65
Rot. Bonds2

About 3-(2-isocyanoethyl)cyclohexene

3-(2-isocyanoethyl)cyclohexene (PubChem CID 123828561) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 3-(2-isocyanoethyl)cyclohexene.

Molecular Properties

Compound Name3-(2-isocyanoethyl)cyclohexene
PubChem CID123828561
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name3-(2-isocyanoethyl)cyclohexene
SMILES[C-]#[N+]CCC1C=CCCC1
InChIInChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h3,5,9H,2,4,6-8H2
InChIKeyFDCILJLZEJUPOB-UHFFFAOYSA-N
XLogP2.65
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.65
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-2-en-1-ylethanamine
CID 21432851
5-(Isocyanomethyl)bicyclo[2.2.1]hept-2-ene
CID 165712439
3-(Isocyanomethyl)-4-methylidenecyclopentene
CID 23528913
3-[Cyclohex-2-en-1-yl(isocyano)methyl]cyclohexene
CID 123345087
2-cyclohex-2-en-1-yl-N,N-dimethylethanamine
CID 129915672
3-(2-Isothiocyanatoethyl)cyclohexene
CID 150378742
Cyclohex-2-en-1-ylmethyl(methylidyne)azanium
CID 163479436
N-(cyclohex-2-en-1-ylmethyl)methanimine
CID 163609342
3-cyclohex-3-en-1-yl-N,N-dimethylpropan-1-amine
CID 175966399
4-(Isocyanomethyl)-1,4-dimethylcyclohexene
CID 101929434
4-(2-Azidoethyl)cyclohex-1-ene
CID 129985520
4-(2-Isocyanoethyl)cyclohex-1-ene
CID 165615549

Frequently Asked Questions

What is the IUPAC name of 3-(2-isocyanoethyl)cyclohexene?
The IUPAC name of 3-(2-isocyanoethyl)cyclohexene (CID 123828561) is 3-(2-isocyanoethyl)cyclohexene.
What is the SMILES notation for 3-(2-isocyanoethyl)cyclohexene?
The canonical SMILES for 3-(2-isocyanoethyl)cyclohexene is [C-]#[N+]CCC1C=CCCC1.
What is the InChIKey of 3-(2-isocyanoethyl)cyclohexene?
The InChIKey is FDCILJLZEJUPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-10-8-7-9-5-3-2-4-6-9/h3,5,9H,2,4,6-8H2.
What are the key properties of 3-(2-isocyanoethyl)cyclohexene?
3-(2-isocyanoethyl)cyclohexene has a molecular weight of 135.21 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isocyanoethyl)cyclohexene is sourced from PubChem (CID 123828561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).