(3-bromo-5-chlorophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C13H13BrClNO — CID 106314300

IUPAC(3-bromo-5-chlorophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCCN(C(=O)c2cc(Cl)cc(Br)c2)C1
InChIInChI=1S/C13H13BrClNO/c1-9-3-2-4-16(8-9)13(17)10-5-11(14)7-12(15)6-10/h3,5-7H,2,4,8H2,1H3
InChIKeyCRNJCIHVJJLBMT-UHFFFAOYSA-N
MW314.61 g/mol
LogP3.89
Rot. Bonds1

About (3-bromo-5-chlorophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone

(3-bromo-5-chlorophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 106314300) has the molecular formula C13H13BrClNO and a molecular weight of 314.61 g/mol. Its IUPAC name is (3-bromo-5-chlorophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-5-chlorophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID106314300
Molecular FormulaC13H13BrClNO
Molecular Weight314.61 g/mol
Exact Mass312.99
IUPAC Name(3-bromo-5-chlorophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC1=CCCN(C(=O)c2cc(Cl)cc(Br)c2)C1
InChIInChI=1S/C13H13BrClNO/c1-9-3-2-4-16(8-9)13(17)10-5-11(14)7-12(15)6-10/h3,5-7H,2,4,8H2,1H3
InChIKeyCRNJCIHVJJLBMT-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

(2,6-dichloro-4-pyridinyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106313612
(3,5-dihydroxyphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106314401
(3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 107940961
(3-bromo-5-chlorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 110407354
(4-bromo-3-methylphenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106314340
1-[4-(3-bromo-5-chlorobenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 103826408
(3-bromo-5-chlorophenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 106812651
(3-bromo-5-chlorophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 103826910
(3-bromo-5-chlorophenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107952407
(3-chloro-4-iodophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 106314297
(3-bromo-5-chlorophenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 107952405
(3-bromo-5-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 103827075

Frequently Asked Questions

What is the IUPAC name of (3-bromo-5-chlorophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of (3-bromo-5-chlorophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 106314300) is (3-bromo-5-chlorophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for (3-bromo-5-chlorophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for (3-bromo-5-chlorophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is CC1=CCCN(C(=O)c2cc(Cl)cc(Br)c2)C1.
What is the InChIKey of (3-bromo-5-chlorophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is CRNJCIHVJJLBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO/c1-9-3-2-4-16(8-9)13(17)10-5-11(14)7-12(15)6-10/h3,5-7H,2,4,8H2,1H3.
What are the key properties of (3-bromo-5-chlorophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
(3-bromo-5-chlorophenyl)-(5-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 (3-bromo-5-chlorophenyl)-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 106314300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).