1-isocyanatocyclohexane-1-carbonitrile

C8H10N2O — CID 22163512

IUPAC1-isocyanatocyclohexane-1-carbonitrile
SMILESN#CC1(N=C=O)CCCCC1
InChIInChI=1S/C8H10N2O/c9-6-8(10-7-11)4-2-1-3-5-8/h1-5H2
InChIKeyWVODAXIDRUMSPB-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.55
Rot. Bonds1

About 1-isocyanatocyclohexane-1-carbonitrile

1-isocyanatocyclohexane-1-carbonitrile (PubChem CID 22163512) has the molecular formula C8H10N2O and a molecular weight of 150.18 g/mol. Its IUPAC name is 1-isocyanatocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-isocyanatocyclohexane-1-carbonitrile
PubChem CID22163512
Molecular FormulaC8H10N2O
Molecular Weight150.18 g/mol
Exact Mass150.08
IUPAC Name1-isocyanatocyclohexane-1-carbonitrile
SMILESN#CC1(N=C=O)CCCCC1
InChIInChI=1S/C8H10N2O/c9-6-8(10-7-11)4-2-1-3-5-8/h1-5H2
InChIKeyWVODAXIDRUMSPB-UHFFFAOYSA-N
XLogP1.55
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-isocyanatocyclohexane-1-carbonitrile?
The IUPAC name of 1-isocyanatocyclohexane-1-carbonitrile (CID 22163512) is 1-isocyanatocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-isocyanatocyclohexane-1-carbonitrile?
The canonical SMILES for 1-isocyanatocyclohexane-1-carbonitrile is N#CC1(N=C=O)CCCCC1.
What is the InChIKey of 1-isocyanatocyclohexane-1-carbonitrile?
The InChIKey is WVODAXIDRUMSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O/c9-6-8(10-7-11)4-2-1-3-5-8/h1-5H2.
What are the key properties of 1-isocyanatocyclohexane-1-carbonitrile?
1-isocyanatocyclohexane-1-carbonitrile has a molecular weight of 150.18 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatocyclohexane-1-carbonitrile is sourced from PubChem (CID 22163512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).