(2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C13H13BrClNO — CID 103852172

IUPAC(2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCN(C(=O)c2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C13H13BrClNO/c1-9-4-6-16(7-5-9)13(17)11-3-2-10(15)8-12(11)14/h2-4,8H,5-7H2,1H3
InChIKeyPWTQOSVVBLRKOX-UHFFFAOYSA-N
MW314.61 g/mol
LogP3.89
Rot. Bonds1

About (2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone

(2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 103852172) has the molecular formula C13H13BrClNO and a molecular weight of 314.61 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID103852172
Molecular FormulaC13H13BrClNO
Molecular Weight314.61 g/mol
Exact Mass312.99
IUPAC Name(2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCN(C(=O)c2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C13H13BrClNO/c1-9-4-6-16(7-5-9)13(17)11-3-2-10(15)8-12(11)14/h2-4,8H,5-7H2,1H3
InChIKeyPWTQOSVVBLRKOX-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-5-fluorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768347
[2-bromo-5-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768342
[4-bromo-2-(trifluoromethyl)phenyl]-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103925363
(2-bromo-4-chlorophenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103766520
(4-fluoro-2-methylphenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768398
1-(2-bromo-4-chlorobenzoyl)-3-ethylpiperidin-4-one
CID 107987877
6-azaspiro[2.5]octan-6-yl-(2-bromo-4-chlorophenyl)methanone
CID 167530261
(2-amino-5-hydroxyphenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 102739357
(3-aminoazetidin-1-yl)-(2-bromo-4-chlorophenyl)methanone
CID 107990480
(2,6-dichloro-4-pyridinyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 115768420
(2-bromo-4-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 107988267
(2-bromo-4-chlorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107988289

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of (2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 103852172) is (2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for (2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for (2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is CC1=CCN(C(=O)c2ccc(Cl)cc2Br)CC1.
What is the InChIKey of (2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is PWTQOSVVBLRKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO/c1-9-4-6-16(7-5-9)13(17)11-3-2-10(15)8-12(11)14/h2-4,8H,5-7H2,1H3.
What are the key properties of (2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
(2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 314.61 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 103852172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).