2-chloro-1H-pyridine-2-carbonyl chloride

C6H5Cl2NO — CID 87872772

IUPAC2-chloro-1H-pyridine-2-carbonyl chloride
SMILESO=C(Cl)C1(Cl)C=CC=CN1
InChIInChI=1S/C6H5Cl2NO/c7-5(10)6(8)3-1-2-4-9-6/h1-4,9H
InChIKeyPPMSVHGHRMETOD-UHFFFAOYSA-N
MW178.02 g/mol
LogP1.36
Rot. Bonds1

About 2-chloro-1H-pyridine-2-carbonyl chloride

2-chloro-1H-pyridine-2-carbonyl chloride (PubChem CID 87872772) has the molecular formula C6H5Cl2NO and a molecular weight of 178.02 g/mol. Its IUPAC name is 2-chloro-1H-pyridine-2-carbonyl chloride.

Molecular Properties

Compound Name2-chloro-1H-pyridine-2-carbonyl chloride
PubChem CID87872772
Molecular FormulaC6H5Cl2NO
Molecular Weight178.02 g/mol
Exact Mass176.97
IUPAC Name2-chloro-1H-pyridine-2-carbonyl chloride
SMILESO=C(Cl)C1(Cl)C=CC=CN1
InChIInChI=1S/C6H5Cl2NO/c7-5(10)6(8)3-1-2-4-9-6/h1-4,9H
InChIKeyPPMSVHGHRMETOD-UHFFFAOYSA-N
XLogP1.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.02
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1H-pyridine-2-carbonyl chloride?
The IUPAC name of 2-chloro-1H-pyridine-2-carbonyl chloride (CID 87872772) is 2-chloro-1H-pyridine-2-carbonyl chloride.
What is the SMILES notation for 2-chloro-1H-pyridine-2-carbonyl chloride?
The canonical SMILES for 2-chloro-1H-pyridine-2-carbonyl chloride is O=C(Cl)C1(Cl)C=CC=CN1.
What is the InChIKey of 2-chloro-1H-pyridine-2-carbonyl chloride?
The InChIKey is PPMSVHGHRMETOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl2NO/c7-5(10)6(8)3-1-2-4-9-6/h1-4,9H.
What are the key properties of 2-chloro-1H-pyridine-2-carbonyl chloride?
2-chloro-1H-pyridine-2-carbonyl chloride has a molecular weight of 178.02 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1H-pyridine-2-carbonyl chloride is sourced from PubChem (CID 87872772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).