4-(1-isocyanatopropyl)-1-methylcyclohexene

C11H17NO — CID 91212164

IUPAC4-(1-isocyanatopropyl)-1-methylcyclohexene
SMILESCCC(N=C=O)C1CC=C(C)CC1
InChIInChI=1S/C11H17NO/c1-3-11(12-8-13)10-6-4-9(2)5-7-10/h4,10-11H,3,5-7H2,1-2H3
InChIKeyFXMMQNWIPFILFG-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.85
Rot. Bonds3

About 4-(1-isocyanatopropyl)-1-methylcyclohexene

4-(1-isocyanatopropyl)-1-methylcyclohexene (PubChem CID 91212164) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 4-(1-isocyanatopropyl)-1-methylcyclohexene.

Molecular Properties

Compound Name4-(1-isocyanatopropyl)-1-methylcyclohexene
PubChem CID91212164
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name4-(1-isocyanatopropyl)-1-methylcyclohexene
SMILESCCC(N=C=O)C1CC=C(C)CC1
InChIInChI=1S/C11H17NO/c1-3-11(12-8-13)10-6-4-9(2)5-7-10/h4,10-11H,3,5-7H2,1-2H3
InChIKeyFXMMQNWIPFILFG-UHFFFAOYSA-N
XLogP2.85
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.85
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

5-Isocyanato-6-methyl-1-(trifluoromethyl)cyclohexene
CID 163588177
4-(2-Isocyanatopropan-2-yl)-1-methylcyclohexene
CID 13725881
1-(Isocyanatomethyl)-4,6-dimethyl-5-propan-2-ylidenecyclohexa-1,3-diene
CID 19348899
4-Isocyanato-1-methylcyclohex-1-ene
CID 21656922
4,5-bis[(E)-hept-1-enyl]-1-(9-isocyanatononyl)cyclohexene
CID 23212189
1-Isocyanato-3-[(4-isocyanatocyclohexyl)methylidene]cyclohexane
CID 53940334
4-(4-Isocyanatobutan-2-yl)-1-(isocyanatomethyl)cyclohexene
CID 87553576
5-Hexyl-1-(8-isocyanatooctyl)-4-octylcyclohexene
CID 87854341
1-Isocyanato-3-(2-methylprop-2-enyl)cyclohexane
CID 87968245
5-(1-Isocyanato-2-methylprop-2-enyl)-1,5-dimethylcyclohexa-1,3-diene
CID 88197689
3-Ethyl-8-isocyanato-5-(isocyanatomethyl)oct-2-ene
CID 88392675
3-Ethyl-5,9-diisocyanatonon-2-ene
CID 88394737

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatopropyl)-1-methylcyclohexene?
The IUPAC name of 4-(1-isocyanatopropyl)-1-methylcyclohexene (CID 91212164) is 4-(1-isocyanatopropyl)-1-methylcyclohexene.
What is the SMILES notation for 4-(1-isocyanatopropyl)-1-methylcyclohexene?
The canonical SMILES for 4-(1-isocyanatopropyl)-1-methylcyclohexene is CCC(N=C=O)C1CC=C(C)CC1.
What is the InChIKey of 4-(1-isocyanatopropyl)-1-methylcyclohexene?
The InChIKey is FXMMQNWIPFILFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-11(12-8-13)10-6-4-9(2)5-7-10/h4,10-11H,3,5-7H2,1-2H3.
What are the key properties of 4-(1-isocyanatopropyl)-1-methylcyclohexene?
4-(1-isocyanatopropyl)-1-methylcyclohexene has a molecular weight of 179.26 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatopropyl)-1-methylcyclohexene is sourced from PubChem (CID 91212164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).