1-[(2-amino-4-chlorophenyl)methyl]-5-bromopyridin-2-one

C12H10BrClN2O — CID 55036985

IUPAC1-[(2-amino-4-chlorophenyl)methyl]-5-bromopyridin-2-one
SMILESNc1cc(Cl)ccc1Cn1cc(Br)ccc1=O
InChIInChI=1S/C12H10BrClN2O/c13-9-2-4-12(17)16(7-9)6-8-1-3-10(14)5-11(8)15/h1-5,7H,6,15H2
InChIKeyLBHZMWCCRQYMHJ-UHFFFAOYSA-N
MW313.58 g/mol
LogP2.89
Rot. Bonds2

About 1-[(2-amino-4-chlorophenyl)methyl]-5-bromopyridin-2-one

1-[(2-amino-4-chlorophenyl)methyl]-5-bromopyridin-2-one (PubChem CID 55036985) has the molecular formula C12H10BrClN2O and a molecular weight of 313.58 g/mol. Its IUPAC name is 1-[(2-amino-4-chlorophenyl)methyl]-5-bromopyridin-2-one.

Molecular Properties

Compound Name1-[(2-amino-4-chlorophenyl)methyl]-5-bromopyridin-2-one
PubChem CID55036985
Molecular FormulaC12H10BrClN2O
Molecular Weight313.58 g/mol
Exact Mass311.97
IUPAC Name1-[(2-amino-4-chlorophenyl)methyl]-5-bromopyridin-2-one
SMILESNc1cc(Cl)ccc1Cn1cc(Br)ccc1=O
InChIInChI=1S/C12H10BrClN2O/c13-9-2-4-12(17)16(7-9)6-8-1-3-10(14)5-11(8)15/h1-5,7H,6,15H2
InChIKeyLBHZMWCCRQYMHJ-UHFFFAOYSA-N
XLogP2.89
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.58
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-chlorophenyl)methyl]-5-bromopyridin-2-one?
The IUPAC name of 1-[(2-amino-4-chlorophenyl)methyl]-5-bromopyridin-2-one (CID 55036985) is 1-[(2-amino-4-chlorophenyl)methyl]-5-bromopyridin-2-one.
What is the SMILES notation for 1-[(2-amino-4-chlorophenyl)methyl]-5-bromopyridin-2-one?
The canonical SMILES for 1-[(2-amino-4-chlorophenyl)methyl]-5-bromopyridin-2-one is Nc1cc(Cl)ccc1Cn1cc(Br)ccc1=O.
What is the InChIKey of 1-[(2-amino-4-chlorophenyl)methyl]-5-bromopyridin-2-one?
The InChIKey is LBHZMWCCRQYMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O/c13-9-2-4-12(17)16(7-9)6-8-1-3-10(14)5-11(8)15/h1-5,7H,6,15H2.
What are the key properties of 1-[(2-amino-4-chlorophenyl)methyl]-5-bromopyridin-2-one?
1-[(2-amino-4-chlorophenyl)methyl]-5-bromopyridin-2-one has a molecular weight of 313.58 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-4-chlorophenyl)methyl]-5-bromopyridin-2-one is sourced from PubChem (CID 55036985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).