1-[(3-amino-5-bromophenyl)methyl]pyridin-4-one

C12H11BrN2O — CID 103350114

IUPAC1-[(3-amino-5-bromophenyl)methyl]pyridin-4-one
SMILESNc1cc(Br)cc(Cn2ccc(=O)cc2)c1
InChIInChI=1S/C12H11BrN2O/c13-10-5-9(6-11(14)7-10)8-15-3-1-12(16)2-4-15/h1-7H,8,14H2
InChIKeyFGPKABDAGIAHPP-UHFFFAOYSA-N
MW279.14 g/mol
LogP2.24
Rot. Bonds2

About 1-[(3-amino-5-bromophenyl)methyl]pyridin-4-one

1-[(3-amino-5-bromophenyl)methyl]pyridin-4-one (PubChem CID 103350114) has the molecular formula C12H11BrN2O and a molecular weight of 279.14 g/mol. Its IUPAC name is 1-[(3-amino-5-bromophenyl)methyl]pyridin-4-one.

Molecular Properties

Compound Name1-[(3-amino-5-bromophenyl)methyl]pyridin-4-one
PubChem CID103350114
Molecular FormulaC12H11BrN2O
Molecular Weight279.14 g/mol
Exact Mass278.01
IUPAC Name1-[(3-amino-5-bromophenyl)methyl]pyridin-4-one
SMILESNc1cc(Br)cc(Cn2ccc(=O)cc2)c1
InChIInChI=1S/C12H11BrN2O/c13-10-5-9(6-11(14)7-10)8-15-3-1-12(16)2-4-15/h1-7H,8,14H2
InChIKeyFGPKABDAGIAHPP-UHFFFAOYSA-N
XLogP2.24
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 52.24
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-[(3-amino-5-bromophenyl)methyl]pyridin-4-one?
The IUPAC name of 1-[(3-amino-5-bromophenyl)methyl]pyridin-4-one (CID 103350114) is 1-[(3-amino-5-bromophenyl)methyl]pyridin-4-one.
What is the SMILES notation for 1-[(3-amino-5-bromophenyl)methyl]pyridin-4-one?
The canonical SMILES for 1-[(3-amino-5-bromophenyl)methyl]pyridin-4-one is Nc1cc(Br)cc(Cn2ccc(=O)cc2)c1.
What is the InChIKey of 1-[(3-amino-5-bromophenyl)methyl]pyridin-4-one?
The InChIKey is FGPKABDAGIAHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O/c13-10-5-9(6-11(14)7-10)8-15-3-1-12(16)2-4-15/h1-7H,8,14H2.
What are the key properties of 1-[(3-amino-5-bromophenyl)methyl]pyridin-4-one?
1-[(3-amino-5-bromophenyl)methyl]pyridin-4-one has a molecular weight of 279.14 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-5-bromophenyl)methyl]pyridin-4-one is sourced from PubChem (CID 103350114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).