2-cycloheptyl-2-isocyanatoacetonitrile

C10H14N2O — CID 82884888

IUPAC2-cycloheptyl-2-isocyanatoacetonitrile
SMILESN#CC(N=C=O)C1CCCCCC1
InChIInChI=1S/C10H14N2O/c11-7-10(12-8-13)9-5-3-1-2-4-6-9/h9-10H,1-6H2
InChIKeyCVGIAQILWJUNKR-UHFFFAOYSA-N
MW178.24 g/mol
LogP2.18
Rot. Bonds2

About 2-cycloheptyl-2-isocyanatoacetonitrile

2-cycloheptyl-2-isocyanatoacetonitrile (PubChem CID 82884888) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 2-cycloheptyl-2-isocyanatoacetonitrile.

Molecular Properties

Compound Name2-cycloheptyl-2-isocyanatoacetonitrile
PubChem CID82884888
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name2-cycloheptyl-2-isocyanatoacetonitrile
SMILESN#CC(N=C=O)C1CCCCCC1
InChIInChI=1S/C10H14N2O/c11-7-10(12-8-13)9-5-3-1-2-4-6-9/h9-10H,1-6H2
InChIKeyCVGIAQILWJUNKR-UHFFFAOYSA-N
XLogP2.18
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 52.18
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 2-cycloheptyl-2-isocyanatoacetonitrile?
The IUPAC name of 2-cycloheptyl-2-isocyanatoacetonitrile (CID 82884888) is 2-cycloheptyl-2-isocyanatoacetonitrile.
What is the SMILES notation for 2-cycloheptyl-2-isocyanatoacetonitrile?
The canonical SMILES for 2-cycloheptyl-2-isocyanatoacetonitrile is N#CC(N=C=O)C1CCCCCC1.
What is the InChIKey of 2-cycloheptyl-2-isocyanatoacetonitrile?
The InChIKey is CVGIAQILWJUNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c11-7-10(12-8-13)9-5-3-1-2-4-6-9/h9-10H,1-6H2.
What are the key properties of 2-cycloheptyl-2-isocyanatoacetonitrile?
2-cycloheptyl-2-isocyanatoacetonitrile has a molecular weight of 178.24 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cycloheptyl-2-isocyanatoacetonitrile is sourced from PubChem (CID 82884888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).