(3-chloro-4-pyridinyl)-(3,4-dimethylcyclohexyl)methanone

C14H18ClNO — CID 105105379

IUPAC(3-chloro-4-pyridinyl)-(3,4-dimethylcyclohexyl)methanone
SMILESCC1CCC(C(=O)c2ccncc2Cl)CC1C
InChIInChI=1S/C14H18ClNO/c1-9-3-4-11(7-10(9)2)14(17)12-5-6-16-8-13(12)15/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyXSEWTLRVJHEWLO-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.99
Rot. Bonds2

About (3-chloro-4-pyridinyl)-(3,4-dimethylcyclohexyl)methanone

(3-chloro-4-pyridinyl)-(3,4-dimethylcyclohexyl)methanone (PubChem CID 105105379) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is (3-chloro-4-pyridinyl)-(3,4-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(3-chloro-4-pyridinyl)-(3,4-dimethylcyclohexyl)methanone
PubChem CID105105379
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name(3-chloro-4-pyridinyl)-(3,4-dimethylcyclohexyl)methanone
SMILESCC1CCC(C(=O)c2ccncc2Cl)CC1C
InChIInChI=1S/C14H18ClNO/c1-9-3-4-11(7-10(9)2)14(17)12-5-6-16-8-13(12)15/h5-6,8-11H,3-4,7H2,1-2H3
InChIKeyXSEWTLRVJHEWLO-UHFFFAOYSA-N
XLogP3.99
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114975403
3-chloro-N-(3,5-dimethylcyclohexyl)pyridine-4-carboxamide
CID 66482604
(3-chloro-4-pyridinyl)-(oxan-3-yl)methanone
CID 107138539
(4-chloro-2-fluorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 64739429
(2-bromo-5-chlorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114026831
(2-chlorophenyl)-(3-methylcyclopentyl)methanone
CID 65402941
(3-chloro-4-pyridinyl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 66482590
(3-chloro-4-iodophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 103214151
(3,4-dimethylcyclohexyl)-(3-methylimidazol-4-yl)methanone
CID 82895467
(2-tert-butylphenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114975502
(3,4-dimethylcyclohexyl)-(4-methyl-2-pyridinyl)methanone
CID 64740028
(3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114975482

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-pyridinyl)-(3,4-dimethylcyclohexyl)methanone?
The IUPAC name of (3-chloro-4-pyridinyl)-(3,4-dimethylcyclohexyl)methanone (CID 105105379) is (3-chloro-4-pyridinyl)-(3,4-dimethylcyclohexyl)methanone.
What is the SMILES notation for (3-chloro-4-pyridinyl)-(3,4-dimethylcyclohexyl)methanone?
The canonical SMILES for (3-chloro-4-pyridinyl)-(3,4-dimethylcyclohexyl)methanone is CC1CCC(C(=O)c2ccncc2Cl)CC1C.
What is the InChIKey of (3-chloro-4-pyridinyl)-(3,4-dimethylcyclohexyl)methanone?
The InChIKey is XSEWTLRVJHEWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-9-3-4-11(7-10(9)2)14(17)12-5-6-16-8-13(12)15/h5-6,8-11H,3-4,7H2,1-2H3.
What are the key properties of (3-chloro-4-pyridinyl)-(3,4-dimethylcyclohexyl)methanone?
(3-chloro-4-pyridinyl)-(3,4-dimethylcyclohexyl)methanone has a molecular weight of 251.76 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-pyridinyl)-(3,4-dimethylcyclohexyl)methanone is sourced from PubChem (CID 105105379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).