1-(chloromethyl)cycloheptane-1-carbonitrile

C9H14ClN — CID 14204593

IUPAC1-(chloromethyl)cycloheptane-1-carbonitrile
SMILESN#CC1(CCl)CCCCCC1
InChIInChI=1S/C9H14ClN/c10-7-9(8-11)5-3-1-2-4-6-9/h1-7H2
InChIKeyGIWBLCHKADUJDZ-UHFFFAOYSA-N
MW171.67 g/mol
LogP3.09
Rot. Bonds1

About 1-(chloromethyl)cycloheptane-1-carbonitrile

1-(chloromethyl)cycloheptane-1-carbonitrile (PubChem CID 14204593) has the molecular formula C9H14ClN and a molecular weight of 171.67 g/mol. Its IUPAC name is 1-(chloromethyl)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-(chloromethyl)cycloheptane-1-carbonitrile
PubChem CID14204593
Molecular FormulaC9H14ClN
Molecular Weight171.67 g/mol
Exact Mass171.08
IUPAC Name1-(chloromethyl)cycloheptane-1-carbonitrile
SMILESN#CC1(CCl)CCCCCC1
InChIInChI=1S/C9H14ClN/c10-7-9(8-11)5-3-1-2-4-6-9/h1-7H2
InChIKeyGIWBLCHKADUJDZ-UHFFFAOYSA-N
XLogP3.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.67
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(chloromethyl)cycloheptane-1-carbonitrile?
The IUPAC name of 1-(chloromethyl)cycloheptane-1-carbonitrile (CID 14204593) is 1-(chloromethyl)cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-(chloromethyl)cycloheptane-1-carbonitrile?
The canonical SMILES for 1-(chloromethyl)cycloheptane-1-carbonitrile is N#CC1(CCl)CCCCCC1.
What is the InChIKey of 1-(chloromethyl)cycloheptane-1-carbonitrile?
The InChIKey is GIWBLCHKADUJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN/c10-7-9(8-11)5-3-1-2-4-6-9/h1-7H2.
What are the key properties of 1-(chloromethyl)cycloheptane-1-carbonitrile?
1-(chloromethyl)cycloheptane-1-carbonitrile has a molecular weight of 171.67 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)cycloheptane-1-carbonitrile is sourced from PubChem (CID 14204593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).