1-(6-chloro-3-pyridinyl)cyclopropane-1-carbonitrile

C9H7ClN2 — CID 22159357

IUPAC1-(6-chloro-3-pyridinyl)cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(Cl)nc2)CC1
InChIInChI=1S/C9H7ClN2/c10-8-2-1-7(5-12-8)9(6-11)3-4-9/h1-2,5H,3-4H2
InChIKeyFBIJKNDFKKNDOI-UHFFFAOYSA-N
MW178.62 g/mol
LogP2.29
Rot. Bonds1

About 1-(6-chloro-3-pyridinyl)cyclopropane-1-carbonitrile

1-(6-chloro-3-pyridinyl)cyclopropane-1-carbonitrile (PubChem CID 22159357) has the molecular formula C9H7ClN2 and a molecular weight of 178.62 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)cyclopropane-1-carbonitrile
PubChem CID22159357
Molecular FormulaC9H7ClN2
Molecular Weight178.62 g/mol
Exact Mass178.03
IUPAC Name1-(6-chloro-3-pyridinyl)cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(Cl)nc2)CC1
InChIInChI=1S/C9H7ClN2/c10-8-2-1-7(5-12-8)9(6-11)3-4-9/h1-2,5H,3-4H2
InChIKeyFBIJKNDFKKNDOI-UHFFFAOYSA-N
XLogP2.29
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-pyridinyl)cyclopropane-1-carbonitrile?
The IUPAC name of 1-(6-chloro-3-pyridinyl)cyclopropane-1-carbonitrile (CID 22159357) is 1-(6-chloro-3-pyridinyl)cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)cyclopropane-1-carbonitrile?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)cyclopropane-1-carbonitrile is N#CC1(c2ccc(Cl)nc2)CC1.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)cyclopropane-1-carbonitrile?
The InChIKey is FBIJKNDFKKNDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2/c10-8-2-1-7(5-12-8)9(6-11)3-4-9/h1-2,5H,3-4H2.
What are the key properties of 1-(6-chloro-3-pyridinyl)cyclopropane-1-carbonitrile?
1-(6-chloro-3-pyridinyl)cyclopropane-1-carbonitrile has a molecular weight of 178.62 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)cyclopropane-1-carbonitrile is sourced from PubChem (CID 22159357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).