1-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexane

C11H17NO — CID 14419362

IUPAC1-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexane
SMILESC=C(C)C1CCC(C)(N=C=O)CC1
InChIInChI=1S/C11H17NO/c1-9(2)10-4-6-11(3,7-5-10)12-8-13/h10H,1,4-7H2,2-3H3
InChIKeyNTZSKPAKJJJZJV-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.85
Rot. Bonds2

About 1-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexane

1-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexane (PubChem CID 14419362) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexane.

Molecular Properties

Compound Name1-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexane
PubChem CID14419362
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexane
SMILESC=C(C)C1CCC(C)(N=C=O)CC1
InChIInChI=1S/C11H17NO/c1-9(2)10-4-6-11(3,7-5-10)12-8-13/h10H,1,4-7H2,2-3H3
InChIKeyNTZSKPAKJJJZJV-UHFFFAOYSA-N
XLogP2.85
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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-1-methyl-4-prop-1-en-2-ylcyclohexane?
The IUPAC name of 1-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexane (CID 14419362) is 1-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexane.
What is the SMILES notation for 1-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexane?
The canonical SMILES for 1-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexane is C=C(C)C1CCC(C)(N=C=O)CC1.
What is the InChIKey of 1-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexane?
The InChIKey is NTZSKPAKJJJZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-9(2)10-4-6-11(3,7-5-10)12-8-13/h10H,1,4-7H2,2-3H3.
What are the key properties of 1-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexane?
1-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexane has a molecular weight of 179.26 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexane is sourced from PubChem (CID 14419362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).