1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one

C10H12ClNO — CID 24723731

IUPAC1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C10H12ClNO/c1-10(2,3)9(13)7-4-5-12-8(11)6-7/h4-6H,1-3H3
InChIKeyRMDSXKCQRCKVKP-UHFFFAOYSA-N
MW197.66 g/mol
LogP2.96
Rot. Bonds1

About 1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one

1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one (PubChem CID 24723731) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is 1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one
PubChem CID24723731
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1ccnc(Cl)c1
InChIInChI=1S/C10H12ClNO/c1-10(2,3)9(13)7-4-5-12-8(11)6-7/h4-6H,1-3H3
InChIKeyRMDSXKCQRCKVKP-UHFFFAOYSA-N
XLogP2.96
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 52.96
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

N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-chloropyridine-4-carboxamide
CID 61217075
(4-tert-butylpiperazin-1-yl)-(2-chloro-4-pyridinyl)methanone
CID 61073425
3-[(2-chloropyridine-4-carbonyl)amino]-2,2,3-trimethylbutanoic acid
CID 113263258
3-[(2-chloropyridine-4-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 103791321
1-(4-chloro-2-pyridinyl)-2,2-dimethylpropan-1-one
CID 140918459
1-(2-chloro-4-pyridinyl)-2-(methylamino)prop-2-en-1-one
CID 140967080
1-(2-chloro-4-pyridinyl)-2-(methylamino)ethanone
CID 82655374
1-(2-chloro-4-pyridinyl)-2-ethylbutan-1-one
CID 24723737
N-(2-chloro-4-pyridinyl)-2,2-dimethylpropanamide
CID 58398271
3-[(2-chloropyridine-4-carbonyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 104877898
2-chloro-N-(2-hydroxy-2,3-dimethylbutyl)pyridine-4-carboxamide
CID 111483981
(2-chloro-4-pyridinyl)-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]methanone
CID 63657797

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one (CID 24723731) is 1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1ccnc(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one?
The InChIKey is RMDSXKCQRCKVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO/c1-10(2,3)9(13)7-4-5-12-8(11)6-7/h4-6H,1-3H3.
What are the key properties of 1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one?
1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one has a molecular weight of 197.66 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyridinyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 24723731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).