1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one

C12H13BrClNO — CID 62915589

IUPAC1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one
SMILESCC1CN(c2cc(Br)ccc2Cl)CCC1=O
InChIInChI=1S/C12H13BrClNO/c1-8-7-15(5-4-12(8)16)11-6-9(13)2-3-10(11)14/h2-3,6,8H,4-5,7H2,1H3
InChIKeyRBWGZEKAWGXNMS-UHFFFAOYSA-N
MW302.60 g/mol
LogP3.52
Rot. Bonds1

About 1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one

1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one (PubChem CID 62915589) has the molecular formula C12H13BrClNO and a molecular weight of 302.60 g/mol. Its IUPAC name is 1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one.

Molecular Properties

Compound Name1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one
PubChem CID62915589
Molecular FormulaC12H13BrClNO
Molecular Weight302.60 g/mol
Exact Mass300.99
IUPAC Name1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one
SMILESCC1CN(c2cc(Br)ccc2Cl)CCC1=O
InChIInChI=1S/C12H13BrClNO/c1-8-7-15(5-4-12(8)16)11-6-9(13)2-3-10(11)14/h2-3,6,8H,4-5,7H2,1H3
InChIKeyRBWGZEKAWGXNMS-UHFFFAOYSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.60
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one?
The IUPAC name of 1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one (CID 62915589) is 1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one.
What is the SMILES notation for 1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one?
The canonical SMILES for 1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one is CC1CN(c2cc(Br)ccc2Cl)CCC1=O.
What is the InChIKey of 1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one?
The InChIKey is RBWGZEKAWGXNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO/c1-8-7-15(5-4-12(8)16)11-6-9(13)2-3-10(11)14/h2-3,6,8H,4-5,7H2,1H3.
What are the key properties of 1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one?
1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one has a molecular weight of 302.60 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-chlorophenyl)-3-methylpiperidin-4-one is sourced from PubChem (CID 62915589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).