1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one

C11H14ClNO — CID 144559566

IUPAC1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1cc(Cl)ccn1
InChIInChI=1S/C11H14ClNO/c1-11(2,3)10(14)7-9-6-8(12)4-5-13-9/h4-6H,7H2,1-3H3
InChIKeyPARZPCIATQOVDH-UHFFFAOYSA-N
MW211.69 g/mol
LogP2.89
Rot. Bonds2

About 1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one

1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one (PubChem CID 144559566) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one
PubChem CID144559566
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)Cc1cc(Cl)ccn1
InChIInChI=1S/C11H14ClNO/c1-11(2,3)10(14)7-9-6-8(12)4-5-13-9/h4-6H,7H2,1-3H3
InChIKeyPARZPCIATQOVDH-UHFFFAOYSA-N
XLogP2.89
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-2-pyridinyl)propan-2-one
CID 68541993
1-(4-chloro-2-pyridinyl)-4-trimethylsilylbut-3-yn-2-one
CID 166150353
1-(4-chloro-2-pyridinyl)-2,2-dimethylpropan-1-one
CID 140918459
(4-chloro-2-pyridinyl)methylazanide
CID 86625858
2-(tert-butylsulfanylmethyl)-4-chloropyridine
CID 79244586
1-(3-chlorophenyl)-3,3-dimethylbutan-2-one
CID 59128725
3-(4-chloro-2-pyridinyl)-2-methylpropanoic acid
CID 115009281
ethyl 4-(4-chloro-2-pyridinyl)-3-sulfanylidenebutanoate
CID 159536334
3,3-dimethyl-1-(2-methylsulfanylpyrimidin-4-yl)butan-2-one
CID 119084151
1-[(4-chloro-2-pyridinyl)methyl-methylamino]-2-methylpropan-2-ol
CID 79381503
(4-chloro-2-pyridinyl)methanamine
CID 22727148
1-[(4-chloro-2-pyridinyl)methyl]-3-ethylurea
CID 97257516

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one (CID 144559566) is 1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)Cc1cc(Cl)ccn1.
What is the InChIKey of 1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one?
The InChIKey is PARZPCIATQOVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-11(2,3)10(14)7-9-6-8(12)4-5-13-9/h4-6H,7H2,1-3H3.
What are the key properties of 1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one?
1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one has a molecular weight of 211.69 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 144559566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).