2-[(4-chlorocyclohexyl)methyl]propanedinitrile

C10H13ClN2 — CID 89326690

IUPAC2-[(4-chlorocyclohexyl)methyl]propanedinitrile
SMILESN#CC(C#N)CC1CCC(Cl)CC1
InChIInChI=1S/C10H13ClN2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h8-10H,1-5H2
InChIKeyURZDOVLMJFQSDS-UHFFFAOYSA-N
MW196.68 g/mol
LogP2.84
Rot. Bonds2

About 2-[(4-chlorocyclohexyl)methyl]propanedinitrile

2-[(4-chlorocyclohexyl)methyl]propanedinitrile (PubChem CID 89326690) has the molecular formula C10H13ClN2 and a molecular weight of 196.68 g/mol. Its IUPAC name is 2-[(4-chlorocyclohexyl)methyl]propanedinitrile.

Molecular Properties

Compound Name2-[(4-chlorocyclohexyl)methyl]propanedinitrile
PubChem CID89326690
Molecular FormulaC10H13ClN2
Molecular Weight196.68 g/mol
Exact Mass196.08
IUPAC Name2-[(4-chlorocyclohexyl)methyl]propanedinitrile
SMILESN#CC(C#N)CC1CCC(Cl)CC1
InChIInChI=1S/C10H13ClN2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h8-10H,1-5H2
InChIKeyURZDOVLMJFQSDS-UHFFFAOYSA-N
XLogP2.84
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorocyclohexyl)methyl]propanedinitrile?
The IUPAC name of 2-[(4-chlorocyclohexyl)methyl]propanedinitrile (CID 89326690) is 2-[(4-chlorocyclohexyl)methyl]propanedinitrile.
What is the SMILES notation for 2-[(4-chlorocyclohexyl)methyl]propanedinitrile?
The canonical SMILES for 2-[(4-chlorocyclohexyl)methyl]propanedinitrile is N#CC(C#N)CC1CCC(Cl)CC1.
What is the InChIKey of 2-[(4-chlorocyclohexyl)methyl]propanedinitrile?
The InChIKey is URZDOVLMJFQSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h8-10H,1-5H2.
What are the key properties of 2-[(4-chlorocyclohexyl)methyl]propanedinitrile?
2-[(4-chlorocyclohexyl)methyl]propanedinitrile has a molecular weight of 196.68 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorocyclohexyl)methyl]propanedinitrile is sourced from PubChem (CID 89326690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).