2-chloro-3-methylidenecyclohexane-1-carbonitrile

C8H10ClN — CID 91586080

IUPAC2-chloro-3-methylidenecyclohexane-1-carbonitrile
SMILESC=C1CCCC(C#N)C1Cl
InChIInChI=1S/C8H10ClN/c1-6-3-2-4-7(5-10)8(6)9/h7-8H,1-4H2
InChIKeyCKKWZZDSFZFRCT-UHFFFAOYSA-N
MW155.63 g/mol
LogP2.47
Rot. Bonds

About 2-chloro-3-methylidenecyclohexane-1-carbonitrile

2-chloro-3-methylidenecyclohexane-1-carbonitrile (PubChem CID 91586080) has the molecular formula C8H10ClN and a molecular weight of 155.63 g/mol. Its IUPAC name is 2-chloro-3-methylidenecyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-chloro-3-methylidenecyclohexane-1-carbonitrile
PubChem CID91586080
Molecular FormulaC8H10ClN
Molecular Weight155.63 g/mol
Exact Mass155.05
IUPAC Name2-chloro-3-methylidenecyclohexane-1-carbonitrile
SMILESC=C1CCCC(C#N)C1Cl
InChIInChI=1S/C8H10ClN/c1-6-3-2-4-7(5-10)8(6)9/h7-8H,1-4H2
InChIKeyCKKWZZDSFZFRCT-UHFFFAOYSA-N
XLogP2.47
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.63
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methylidenecyclohexane-1-carbonitrile?
The IUPAC name of 2-chloro-3-methylidenecyclohexane-1-carbonitrile (CID 91586080) is 2-chloro-3-methylidenecyclohexane-1-carbonitrile.
What is the SMILES notation for 2-chloro-3-methylidenecyclohexane-1-carbonitrile?
The canonical SMILES for 2-chloro-3-methylidenecyclohexane-1-carbonitrile is C=C1CCCC(C#N)C1Cl.
What is the InChIKey of 2-chloro-3-methylidenecyclohexane-1-carbonitrile?
The InChIKey is CKKWZZDSFZFRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN/c1-6-3-2-4-7(5-10)8(6)9/h7-8H,1-4H2.
What are the key properties of 2-chloro-3-methylidenecyclohexane-1-carbonitrile?
2-chloro-3-methylidenecyclohexane-1-carbonitrile has a molecular weight of 155.63 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methylidenecyclohexane-1-carbonitrile is sourced from PubChem (CID 91586080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).