1-(2,4-dimethyl-3-pyridinyl)-2,2-dimethylpropan-1-one;hydrate

C12H19NO2 — CID 142909262

IUPAC1-(2,4-dimethyl-3-pyridinyl)-2,2-dimethylpropan-1-one;hydrate
SMILESCc1ccnc(C)c1C(=O)C(C)(C)C.O
InChIInChI=1S/C12H17NO.H2O/c1-8-6-7-13-9(2)10(8)11(14)12(3,4)5;/h6-7H,1-5H3;1H2
InChIKeyQOSVVPKMXXYQBH-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.10
Rot. Bonds1

About 1-(2,4-dimethyl-3-pyridinyl)-2,2-dimethylpropan-1-one;hydrate

1-(2,4-dimethyl-3-pyridinyl)-2,2-dimethylpropan-1-one;hydrate (PubChem CID 142909262) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 1-(2,4-dimethyl-3-pyridinyl)-2,2-dimethylpropan-1-one;hydrate.

Molecular Properties

Compound Name1-(2,4-dimethyl-3-pyridinyl)-2,2-dimethylpropan-1-one;hydrate
PubChem CID142909262
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name1-(2,4-dimethyl-3-pyridinyl)-2,2-dimethylpropan-1-one;hydrate
SMILESCc1ccnc(C)c1C(=O)C(C)(C)C.O
InChIInChI=1S/C12H17NO.H2O/c1-8-6-7-13-9(2)10(8)11(14)12(3,4)5;/h6-7H,1-5H3;1H2
InChIKeyQOSVVPKMXXYQBH-UHFFFAOYSA-N
XLogP2.10
TPSA61.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2,4-dimethylpyridine-3-carboxylate;hydrochloride
CID 167762348
N-[1-(2,4-dimethyl-3-pyridinyl)ethenyl]methanimine
CID 146436926
2,2-dimethyl-1-(2-methyl-3-pyridinyl)propan-1-one
CID 20585684
2,2-dimethyl-1-(2,4,6-trimethyl-3-pyridinyl)propan-1-one
CID 58945173
2,2-dimethyl-1-(2-methylpyrimidin-4-yl)propan-1-one
CID 115529797
1-(2-amino-4-methyl-3-pyridinyl)-2-hydroxy-2-methylbutan-1-one
CID 103446715
methyl 4-tert-butyl-2-methylpyridine-3-carboxylate
CID 118506573
methyl 2-tert-butyl-4-methylpyridine-3-carboxylate
CID 118501840
1-(1,6-dimethylisoquinolin-5-yl)ethanone
CID 115021724
4-chloro-2-methylpyridine-3-carboxylic acid;hydrochloride
CID 155943900
methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate
CID 22922977
1-(6-bromoquinoxalin-5-yl)-2,2-dimethylpropan-1-one
CID 102034613

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-3-pyridinyl)-2,2-dimethylpropan-1-one;hydrate?
The IUPAC name of 1-(2,4-dimethyl-3-pyridinyl)-2,2-dimethylpropan-1-one;hydrate (CID 142909262) is 1-(2,4-dimethyl-3-pyridinyl)-2,2-dimethylpropan-1-one;hydrate.
What is the SMILES notation for 1-(2,4-dimethyl-3-pyridinyl)-2,2-dimethylpropan-1-one;hydrate?
The canonical SMILES for 1-(2,4-dimethyl-3-pyridinyl)-2,2-dimethylpropan-1-one;hydrate is Cc1ccnc(C)c1C(=O)C(C)(C)C.O.
What is the InChIKey of 1-(2,4-dimethyl-3-pyridinyl)-2,2-dimethylpropan-1-one;hydrate?
The InChIKey is QOSVVPKMXXYQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO.H2O/c1-8-6-7-13-9(2)10(8)11(14)12(3,4)5;/h6-7H,1-5H3;1H2.
What are the key properties of 1-(2,4-dimethyl-3-pyridinyl)-2,2-dimethylpropan-1-one;hydrate?
1-(2,4-dimethyl-3-pyridinyl)-2,2-dimethylpropan-1-one;hydrate has a molecular weight of 209.29 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-3-pyridinyl)-2,2-dimethylpropan-1-one;hydrate is sourced from PubChem (CID 142909262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).