2-(chloromethyl)-2,3-dihydropyridine-6-carbonitrile

C7H7ClN2 — CID 176929996

IUPAC2-(chloromethyl)-2,3-dihydropyridine-6-carbonitrile
SMILESN#CC1=NC(CCl)CC=C1
InChIInChI=1S/C7H7ClN2/c8-4-6-2-1-3-7(5-9)10-6/h1,3,6H,2,4H2
InChIKeyJGNPHEPTDWHPIL-UHFFFAOYSA-N
MW154.60 g/mol
LogP1.52
Rot. Bonds1

About 2-(chloromethyl)-2,3-dihydropyridine-6-carbonitrile

2-(chloromethyl)-2,3-dihydropyridine-6-carbonitrile (PubChem CID 176929996) has the molecular formula C7H7ClN2 and a molecular weight of 154.60 g/mol. Its IUPAC name is 2-(chloromethyl)-2,3-dihydropyridine-6-carbonitrile.

Molecular Properties

Compound Name2-(chloromethyl)-2,3-dihydropyridine-6-carbonitrile
PubChem CID176929996
Molecular FormulaC7H7ClN2
Molecular Weight154.60 g/mol
Exact Mass154.03
IUPAC Name2-(chloromethyl)-2,3-dihydropyridine-6-carbonitrile
SMILESN#CC1=NC(CCl)CC=C1
InChIInChI=1S/C7H7ClN2/c8-4-6-2-1-3-7(5-9)10-6/h1,3,6H,2,4H2
InChIKeyJGNPHEPTDWHPIL-UHFFFAOYSA-N
XLogP1.52
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.60
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-chloro-2,3-dihydropyridine-2-carbonitrile
CID 117656033
4-Chloro-2,3-dihydropyridine-2-carbonitrile
CID 121441016
4-Chloro-2,3-dihydropyridine-6-carbonitrile
CID 123429483
2,6-Bis(chloromethyl)-2,3-dihydropyridine
CID 164992682

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-2,3-dihydropyridine-6-carbonitrile?
The IUPAC name of 2-(chloromethyl)-2,3-dihydropyridine-6-carbonitrile (CID 176929996) is 2-(chloromethyl)-2,3-dihydropyridine-6-carbonitrile.
What is the SMILES notation for 2-(chloromethyl)-2,3-dihydropyridine-6-carbonitrile?
The canonical SMILES for 2-(chloromethyl)-2,3-dihydropyridine-6-carbonitrile is N#CC1=NC(CCl)CC=C1.
What is the InChIKey of 2-(chloromethyl)-2,3-dihydropyridine-6-carbonitrile?
The InChIKey is JGNPHEPTDWHPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2/c8-4-6-2-1-3-7(5-9)10-6/h1,3,6H,2,4H2.
What are the key properties of 2-(chloromethyl)-2,3-dihydropyridine-6-carbonitrile?
2-(chloromethyl)-2,3-dihydropyridine-6-carbonitrile has a molecular weight of 154.60 g/mol, XLogP of 1.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-2,3-dihydropyridine-6-carbonitrile is sourced from PubChem (CID 176929996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).