4-isocyanato-1,1-dimethylcyclohexane

C9H15NO — CID 22917808

IUPAC4-isocyanato-1,1-dimethylcyclohexane
SMILESCC1(C)CCC(N=C=O)CC1
InChIInChI=1S/C9H15NO/c1-9(2)5-3-8(4-6-9)10-7-11/h8H,3-6H2,1-2H3
InChIKeyYBDUOSLZPXYPDV-UHFFFAOYSA-N
MW153.22 g/mol
LogP2.29
Rot. Bonds1

About 4-isocyanato-1,1-dimethylcyclohexane

4-isocyanato-1,1-dimethylcyclohexane (PubChem CID 22917808) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 4-isocyanato-1,1-dimethylcyclohexane.

Molecular Properties

Compound Name4-isocyanato-1,1-dimethylcyclohexane
PubChem CID22917808
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name4-isocyanato-1,1-dimethylcyclohexane
SMILESCC1(C)CCC(N=C=O)CC1
InChIInChI=1S/C9H15NO/c1-9(2)5-3-8(4-6-9)10-7-11/h8H,3-6H2,1-2H3
InChIKeyYBDUOSLZPXYPDV-UHFFFAOYSA-N
XLogP2.29
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.29
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1,1-dimethylcyclohexane?
The IUPAC name of 4-isocyanato-1,1-dimethylcyclohexane (CID 22917808) is 4-isocyanato-1,1-dimethylcyclohexane.
What is the SMILES notation for 4-isocyanato-1,1-dimethylcyclohexane?
The canonical SMILES for 4-isocyanato-1,1-dimethylcyclohexane is CC1(C)CCC(N=C=O)CC1.
What is the InChIKey of 4-isocyanato-1,1-dimethylcyclohexane?
The InChIKey is YBDUOSLZPXYPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-9(2)5-3-8(4-6-9)10-7-11/h8H,3-6H2,1-2H3.
What are the key properties of 4-isocyanato-1,1-dimethylcyclohexane?
4-isocyanato-1,1-dimethylcyclohexane has a molecular weight of 153.22 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1,1-dimethylcyclohexane is sourced from PubChem (CID 22917808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).