4-(1-isocyanatoethyl)-1-methylcyclohexene

C10H15NO — CID 71325237

IUPAC4-(1-isocyanatoethyl)-1-methylcyclohexene
SMILESCC1=CCC(C(C)N=C=O)CC1
InChIInChI=1S/C10H15NO/c1-8-3-5-10(6-4-8)9(2)11-7-12/h3,9-10H,4-6H2,1-2H3
InChIKeyFHWNNESSBURLLQ-UHFFFAOYSA-N
MW165.24 g/mol
LogP2.46
Rot. Bonds2

About 4-(1-isocyanatoethyl)-1-methylcyclohexene

4-(1-isocyanatoethyl)-1-methylcyclohexene (PubChem CID 71325237) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 4-(1-isocyanatoethyl)-1-methylcyclohexene.

Molecular Properties

Compound Name4-(1-isocyanatoethyl)-1-methylcyclohexene
PubChem CID71325237
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name4-(1-isocyanatoethyl)-1-methylcyclohexene
SMILESCC1=CCC(C(C)N=C=O)CC1
InChIInChI=1S/C10H15NO/c1-8-3-5-10(6-4-8)9(2)11-7-12/h3,9-10H,4-6H2,1-2H3
InChIKeyFHWNNESSBURLLQ-UHFFFAOYSA-N
XLogP2.46
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatoethyl)-1-methylcyclohexene?
The IUPAC name of 4-(1-isocyanatoethyl)-1-methylcyclohexene (CID 71325237) is 4-(1-isocyanatoethyl)-1-methylcyclohexene.
What is the SMILES notation for 4-(1-isocyanatoethyl)-1-methylcyclohexene?
The canonical SMILES for 4-(1-isocyanatoethyl)-1-methylcyclohexene is CC1=CCC(C(C)N=C=O)CC1.
What is the InChIKey of 4-(1-isocyanatoethyl)-1-methylcyclohexene?
The InChIKey is FHWNNESSBURLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-8-3-5-10(6-4-8)9(2)11-7-12/h3,9-10H,4-6H2,1-2H3.
What are the key properties of 4-(1-isocyanatoethyl)-1-methylcyclohexene?
4-(1-isocyanatoethyl)-1-methylcyclohexene has a molecular weight of 165.24 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatoethyl)-1-methylcyclohexene is sourced from PubChem (CID 71325237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).