5-acetyl-2,6-dichloropyridine-3-carbonitrile

C8H4Cl2N2O — CID 167702733

IUPAC5-acetyl-2,6-dichloropyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(Cl)nc1Cl
InChIInChI=1S/C8H4Cl2N2O/c1-4(13)6-2-5(3-11)7(9)12-8(6)10/h2H,1H3
InChIKeyFDKCISMWYKKBQN-UHFFFAOYSA-N
MW215.04 g/mol
LogP2.46
Rot. Bonds1

About 5-acetyl-2,6-dichloropyridine-3-carbonitrile

5-acetyl-2,6-dichloropyridine-3-carbonitrile (PubChem CID 167702733) has the molecular formula C8H4Cl2N2O and a molecular weight of 215.04 g/mol. Its IUPAC name is 5-acetyl-2,6-dichloropyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-2,6-dichloropyridine-3-carbonitrile
PubChem CID167702733
Molecular FormulaC8H4Cl2N2O
Molecular Weight215.04 g/mol
Exact Mass213.97
IUPAC Name5-acetyl-2,6-dichloropyridine-3-carbonitrile
SMILESCC(=O)c1cc(C#N)c(Cl)nc1Cl
InChIInChI=1S/C8H4Cl2N2O/c1-4(13)6-2-5(3-11)7(9)12-8(6)10/h2H,1H3
InChIKeyFDKCISMWYKKBQN-UHFFFAOYSA-N
XLogP2.46
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.04
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-acetyl-2-chloro-4-methylbenzonitrile
CID 55255005
5-acetyl-2-chloro-4-fluorobenzonitrile
CID 171005519
5-acetyl-2-chloro-4-nitrobenzonitrile
CID 171005197
4-acetyl-5-bromo-2-chlorobenzonitrile
CID 171001485
4-acetyl-2-chloro-5-iodobenzonitrile
CID 171009959
6-chloro-5-cyano-N,N-dimethyl-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 175758727
ethyl 6-chloro-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 86618293
2-chloro-5,6-dimethylpyridine-3-carbonitrile
CID 12891106
methyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 130071371
4-acetyl-2-chloro-5-methoxybenzonitrile
CID 171002547
5-acetyl-2-amino-4-hydroxybenzonitrile
CID 2786704
2-acetyl-4,5-dibromobenzonitrile
CID 171007294

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2,6-dichloropyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-2,6-dichloropyridine-3-carbonitrile (CID 167702733) is 5-acetyl-2,6-dichloropyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-2,6-dichloropyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-2,6-dichloropyridine-3-carbonitrile is CC(=O)c1cc(C#N)c(Cl)nc1Cl.
What is the InChIKey of 5-acetyl-2,6-dichloropyridine-3-carbonitrile?
The InChIKey is FDKCISMWYKKBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2N2O/c1-4(13)6-2-5(3-11)7(9)12-8(6)10/h2H,1H3.
What are the key properties of 5-acetyl-2,6-dichloropyridine-3-carbonitrile?
5-acetyl-2,6-dichloropyridine-3-carbonitrile has a molecular weight of 215.04 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2,6-dichloropyridine-3-carbonitrile is sourced from PubChem (CID 167702733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).