1-isocyanato-3-(2-methylprop-2-enyl)cyclohexane

C11H17NO — CID 87968245

IUPAC1-isocyanato-3-(2-methylprop-2-enyl)cyclohexane
SMILESC=C(C)CC1CCCC(N=C=O)C1
InChIInChI=1S/C11H17NO/c1-9(2)6-10-4-3-5-11(7-10)12-8-13/h10-11H,1,3-7H2,2H3
InChIKeyIQRCNRXORRDKKD-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.85
Rot. Bonds3

About 1-isocyanato-3-(2-methylprop-2-enyl)cyclohexane

1-isocyanato-3-(2-methylprop-2-enyl)cyclohexane (PubChem CID 87968245) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-isocyanato-3-(2-methylprop-2-enyl)cyclohexane.

Molecular Properties

Compound Name1-isocyanato-3-(2-methylprop-2-enyl)cyclohexane
PubChem CID87968245
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-isocyanato-3-(2-methylprop-2-enyl)cyclohexane
SMILESC=C(C)CC1CCCC(N=C=O)C1
InChIInChI=1S/C11H17NO/c1-9(2)6-10-4-3-5-11(7-10)12-8-13/h10-11H,1,3-7H2,2H3
InChIKeyIQRCNRXORRDKKD-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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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-3-(2-methylprop-2-enyl)cyclohexane?
The IUPAC name of 1-isocyanato-3-(2-methylprop-2-enyl)cyclohexane (CID 87968245) is 1-isocyanato-3-(2-methylprop-2-enyl)cyclohexane.
What is the SMILES notation for 1-isocyanato-3-(2-methylprop-2-enyl)cyclohexane?
The canonical SMILES for 1-isocyanato-3-(2-methylprop-2-enyl)cyclohexane is C=C(C)CC1CCCC(N=C=O)C1.
What is the InChIKey of 1-isocyanato-3-(2-methylprop-2-enyl)cyclohexane?
The InChIKey is IQRCNRXORRDKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-9(2)6-10-4-3-5-11(7-10)12-8-13/h10-11H,1,3-7H2,2H3.
What are the key properties of 1-isocyanato-3-(2-methylprop-2-enyl)cyclohexane?
1-isocyanato-3-(2-methylprop-2-enyl)cyclohexane 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 1-isocyanato-3-(2-methylprop-2-enyl)cyclohexane is sourced from PubChem (CID 87968245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).