4-(cyclohex-3-en-1-ylmethyl)-4-isocyanatocyclohexene

C14H19NO — CID 91386073

IUPAC4-(cyclohex-3-en-1-ylmethyl)-4-isocyanatocyclohexene
SMILESO=C=NC1(CC2CC=CCC2)CC=CCC1
InChIInChI=1S/C14H19NO/c16-12-15-14(9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-3,5,13H,4,6-11H2
InChIKeyOMEDXQFMLQDNAI-UHFFFAOYSA-N
MW217.31 g/mol
LogP3.55
Rot. Bonds3

About 4-(cyclohex-3-en-1-ylmethyl)-4-isocyanatocyclohexene

4-(cyclohex-3-en-1-ylmethyl)-4-isocyanatocyclohexene (PubChem CID 91386073) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 4-(cyclohex-3-en-1-ylmethyl)-4-isocyanatocyclohexene.

Molecular Properties

Compound Name4-(cyclohex-3-en-1-ylmethyl)-4-isocyanatocyclohexene
PubChem CID91386073
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name4-(cyclohex-3-en-1-ylmethyl)-4-isocyanatocyclohexene
SMILESO=C=NC1(CC2CC=CCC2)CC=CCC1
InChIInChI=1S/C14H19NO/c16-12-15-14(9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-3,5,13H,4,6-11H2
InChIKeyOMEDXQFMLQDNAI-UHFFFAOYSA-N
XLogP3.55
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(cyclohex-3-en-1-ylmethoxy)-4-methylcyclohexene
CID 149160336
(4R)-4-(iodomethyl)cyclohexene
CID 11770032
cyclohex-3-en-1-ylmethyl nitrite
CID 131854414
5-(cyclohexylmethyl)-5-isocyanato-2,3,3a,4,6,6a-hexahydro-1H-pentalene
CID 141162571
4-propylcyclohexene
CID 518777
(4R)-4-(methoxymethyl)cyclohexene
CID 124567710
2-cyclohex-3-en-1-yl-1-(1-methylcyclopropyl)ethanol
CID 164648237
2-(cyclohex-3-en-1-ylmethyl)prop-2-enal
CID 23066946
N-(cyclohex-3-en-1-ylmethyl)-2,2,2-trifluoroacetamide
CID 54046672
2-(cyclohex-3-en-1-ylmethyl)aziridine
CID 89298763
1-cyclohex-3-en-1-yl-N,N-dimethylmethanamine;ethane
CID 177009709
1-cyclohex-3-en-1-yl-N-[(5,5-dimethyloxolan-2-yl)methyl]methanamine
CID 116521376

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohex-3-en-1-ylmethyl)-4-isocyanatocyclohexene?
The IUPAC name of 4-(cyclohex-3-en-1-ylmethyl)-4-isocyanatocyclohexene (CID 91386073) is 4-(cyclohex-3-en-1-ylmethyl)-4-isocyanatocyclohexene.
What is the SMILES notation for 4-(cyclohex-3-en-1-ylmethyl)-4-isocyanatocyclohexene?
The canonical SMILES for 4-(cyclohex-3-en-1-ylmethyl)-4-isocyanatocyclohexene is O=C=NC1(CC2CC=CCC2)CC=CCC1.
What is the InChIKey of 4-(cyclohex-3-en-1-ylmethyl)-4-isocyanatocyclohexene?
The InChIKey is OMEDXQFMLQDNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c16-12-15-14(9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-3,5,13H,4,6-11H2.
What are the key properties of 4-(cyclohex-3-en-1-ylmethyl)-4-isocyanatocyclohexene?
4-(cyclohex-3-en-1-ylmethyl)-4-isocyanatocyclohexene has a molecular weight of 217.31 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohex-3-en-1-ylmethyl)-4-isocyanatocyclohexene is sourced from PubChem (CID 91386073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).