3-(chloromethyl)-2,3-dihydropyridine-5-carbonitrile

C7H7ClN2 — CID 176929928

IUPAC3-(chloromethyl)-2,3-dihydropyridine-5-carbonitrile
SMILESN#CC1=CC(CCl)CN=C1
InChIInChI=1S/C7H7ClN2/c8-2-6-1-7(3-9)5-10-4-6/h1,5-6H,2,4H2
InChIKeyRPRXVGOCTPHUGM-UHFFFAOYSA-N
MW154.60 g/mol
LogP1.38
Rot. Bonds1

About 3-(chloromethyl)-2,3-dihydropyridine-5-carbonitrile

3-(chloromethyl)-2,3-dihydropyridine-5-carbonitrile (PubChem CID 176929928) has the molecular formula C7H7ClN2 and a molecular weight of 154.60 g/mol. Its IUPAC name is 3-(chloromethyl)-2,3-dihydropyridine-5-carbonitrile.

Molecular Properties

Compound Name3-(chloromethyl)-2,3-dihydropyridine-5-carbonitrile
PubChem CID176929928
Molecular FormulaC7H7ClN2
Molecular Weight154.60 g/mol
Exact Mass154.03
IUPAC Name3-(chloromethyl)-2,3-dihydropyridine-5-carbonitrile
SMILESN#CC1=CC(CCl)CN=C1
InChIInChI=1S/C7H7ClN2/c8-2-6-1-7(3-9)5-10-4-6/h1,5-6H,2,4H2
InChIKeyRPRXVGOCTPHUGM-UHFFFAOYSA-N
XLogP1.38
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 ≤ 51.38
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 3-(chloromethyl)-2,3-dihydropyridine-5-carbonitrile?
The IUPAC name of 3-(chloromethyl)-2,3-dihydropyridine-5-carbonitrile (CID 176929928) is 3-(chloromethyl)-2,3-dihydropyridine-5-carbonitrile.
What is the SMILES notation for 3-(chloromethyl)-2,3-dihydropyridine-5-carbonitrile?
The canonical SMILES for 3-(chloromethyl)-2,3-dihydropyridine-5-carbonitrile is N#CC1=CC(CCl)CN=C1.
What is the InChIKey of 3-(chloromethyl)-2,3-dihydropyridine-5-carbonitrile?
The InChIKey is RPRXVGOCTPHUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2/c8-2-6-1-7(3-9)5-10-4-6/h1,5-6H,2,4H2.
What are the key properties of 3-(chloromethyl)-2,3-dihydropyridine-5-carbonitrile?
3-(chloromethyl)-2,3-dihydropyridine-5-carbonitrile has a molecular weight of 154.60 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-2,3-dihydropyridine-5-carbonitrile is sourced from PubChem (CID 176929928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).