4-chloro-2,3-dihydropyridine-6-carbonitrile

C6H5ClN2 — CID 123429483

IUPAC4-chloro-2,3-dihydropyridine-6-carbonitrile
SMILESN#CC1=NCCC(Cl)=C1
InChIInChI=1S/C6H5ClN2/c7-5-1-2-9-6(3-5)4-8/h3H,1-2H2
InChIKeyHALKXXZAGVZOKC-UHFFFAOYSA-N
MW140.57 g/mol
LogP1.48
Rot. Bonds

About 4-chloro-2,3-dihydropyridine-6-carbonitrile

4-chloro-2,3-dihydropyridine-6-carbonitrile (PubChem CID 123429483) has the molecular formula C6H5ClN2 and a molecular weight of 140.57 g/mol. Its IUPAC name is 4-chloro-2,3-dihydropyridine-6-carbonitrile.

Molecular Properties

Compound Name4-chloro-2,3-dihydropyridine-6-carbonitrile
PubChem CID123429483
Molecular FormulaC6H5ClN2
Molecular Weight140.57 g/mol
Exact Mass140.01
IUPAC Name4-chloro-2,3-dihydropyridine-6-carbonitrile
SMILESN#CC1=NCCC(Cl)=C1
InChIInChI=1S/C6H5ClN2/c7-5-1-2-9-6(3-5)4-8/h3H,1-2H2
InChIKeyHALKXXZAGVZOKC-UHFFFAOYSA-N
XLogP1.48
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.57
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Chloro-6-methyl-2,3-dihydropyridine
CID 118227919
2,3-Dihydropyridine-6-carbonitrile
CID 154238015
3,4-dichloro-6-methyl-2H-pyridine-3-carbonitrile
CID 175196197
2-(Chloromethyl)-2,3-dihydropyridine-6-carbonitrile
CID 176929996

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,3-dihydropyridine-6-carbonitrile?
The IUPAC name of 4-chloro-2,3-dihydropyridine-6-carbonitrile (CID 123429483) is 4-chloro-2,3-dihydropyridine-6-carbonitrile.
What is the SMILES notation for 4-chloro-2,3-dihydropyridine-6-carbonitrile?
The canonical SMILES for 4-chloro-2,3-dihydropyridine-6-carbonitrile is N#CC1=NCCC(Cl)=C1.
What is the InChIKey of 4-chloro-2,3-dihydropyridine-6-carbonitrile?
The InChIKey is HALKXXZAGVZOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2/c7-5-1-2-9-6(3-5)4-8/h3H,1-2H2.
What are the key properties of 4-chloro-2,3-dihydropyridine-6-carbonitrile?
4-chloro-2,3-dihydropyridine-6-carbonitrile has a molecular weight of 140.57 g/mol, XLogP of 1.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,3-dihydropyridine-6-carbonitrile is sourced from PubChem (CID 123429483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).