1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one

C9H9Cl2NO — CID 87574101

IUPAC1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NO/c1-5(2)8(13)6-3-7(10)9(11)12-4-6/h3-5H,1-2H3
InChIKeySPMSYMQXVWLSEC-UHFFFAOYSA-N
MW218.08 g/mol
LogP3.23
Rot. Bonds2

About 1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one

1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one (PubChem CID 87574101) has the molecular formula C9H9Cl2NO and a molecular weight of 218.08 g/mol. Its IUPAC name is 1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one
PubChem CID87574101
Molecular FormulaC9H9Cl2NO
Molecular Weight218.08 g/mol
Exact Mass217.01
IUPAC Name1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C9H9Cl2NO/c1-5(2)8(13)6-3-7(10)9(11)12-4-6/h3-5H,1-2H3
InChIKeySPMSYMQXVWLSEC-UHFFFAOYSA-N
XLogP3.23
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.08
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5,6-dichloro-N-[(2R)-1-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 93040790
5,6-dichloro-N-[(2R)-1-hydroxypropan-2-yl]pyridine-3-carboxamide
CID 79027668
5,6-dichloro-N-methyl-N-(2-methylpropyl)pyridine-3-carboxamide
CID 43243474
1-(5-chloro-3-pyridinyl)-2-methylpropan-1-one
CID 131025177
N-butan-2-yl-5,6-dichloro-N-ethylpyridine-3-carboxamide
CID 43274566
2-methyl-1-[5-(2-methylpropanoyl)-3-pyridinyl]propan-1-one
CID 59440305
5,6-dichloro-N-(2-hydroxy-3-methylbutyl)pyridine-3-carboxamide
CID 115746097
5,6-dichloro-N-(1-cyclopropylethyl)pyridine-3-carboxamide
CID 22830772
5,6-dichloro-N-[1-(dimethylamino)ethylidene]pyridine-3-carboxamide
CID 23288262
5,6-dichloro-N-(2-propan-2-ylcyclohexyl)pyridine-3-carboxamide
CID 78926017
5,6-dichloro-N-(1-methylcyclopentyl)pyridine-3-carboxamide
CID 61367940
5,6-dichloro-N-methoxypyridine-3-carboxamide;ethane
CID 143700585

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one?
The IUPAC name of 1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one (CID 87574101) is 1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one?
The canonical SMILES for 1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one is CC(C)C(=O)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of 1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one?
The InChIKey is SPMSYMQXVWLSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2NO/c1-5(2)8(13)6-3-7(10)9(11)12-4-6/h3-5H,1-2H3.
What are the key properties of 1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one?
1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one has a molecular weight of 218.08 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dichloro-3-pyridinyl)-2-methylpropan-1-one is sourced from PubChem (CID 87574101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).