1-(3-amino-4-chlorophenyl)-2-(5-bromo-2-pyridinyl)ethanone

C13H10BrClN2O — CID 116552353

IUPAC1-(3-amino-4-chlorophenyl)-2-(5-bromo-2-pyridinyl)ethanone
SMILESNc1cc(C(=O)Cc2ccc(Br)cn2)ccc1Cl
InChIInChI=1S/C13H10BrClN2O/c14-9-2-3-10(17-7-9)6-13(18)8-1-4-11(15)12(16)5-8/h1-5,7H,6,16H2
InChIKeyPCJORIXXWCZKAC-UHFFFAOYSA-N
MW325.59 g/mol
LogP3.51
Rot. Bonds3

About 1-(3-amino-4-chlorophenyl)-2-(5-bromo-2-pyridinyl)ethanone

1-(3-amino-4-chlorophenyl)-2-(5-bromo-2-pyridinyl)ethanone (PubChem CID 116552353) has the molecular formula C13H10BrClN2O and a molecular weight of 325.59 g/mol. Its IUPAC name is 1-(3-amino-4-chlorophenyl)-2-(5-bromo-2-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-4-chlorophenyl)-2-(5-bromo-2-pyridinyl)ethanone
PubChem CID116552353
Molecular FormulaC13H10BrClN2O
Molecular Weight325.59 g/mol
Exact Mass323.97
IUPAC Name1-(3-amino-4-chlorophenyl)-2-(5-bromo-2-pyridinyl)ethanone
SMILESNc1cc(C(=O)Cc2ccc(Br)cn2)ccc1Cl
InChIInChI=1S/C13H10BrClN2O/c14-9-2-3-10(17-7-9)6-13(18)8-1-4-11(15)12(16)5-8/h1-5,7H,6,16H2
InChIKeyPCJORIXXWCZKAC-UHFFFAOYSA-N
XLogP3.51
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.59
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-pyridinyl)-1-(2-chloro-4-pyridinyl)ethanone
CID 104799261
2-(5-bromo-2-pyridinyl)-1-(5-bromo-3-pyridinyl)ethanone
CID 104799249
2-(5-bromo-2-pyridinyl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 115800924
2-(5-bromo-2-pyridinyl)-1-(4-ethylsulfanylphenyl)ethanone
CID 106847844
1-(2-amino-5-methoxyphenyl)-2-(5-bromo-2-pyridinyl)ethanone
CID 116602703
1-(4-bromophenyl)-2-(5-methyl-2-pyridinyl)ethanone
CID 66447293
2-(5-bromo-2-pyridinyl)-1-(3-chloro-2-fluorophenyl)ethanone
CID 104798934
1-(4-amino-3-methylphenyl)-2-(5-ethyl-2-pyridinyl)ethanone
CID 116553891
1-(3-amino-4-chlorophenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 116552334
1-(5-amino-1-methylpyrazol-4-yl)-2-(5-bromo-2-pyridinyl)ethanone
CID 104799005
2-(5-bromo-2-pyridinyl)-1-(1-phenylpyrazol-4-yl)ethanone
CID 105128778
1-(3-bromo-4-methylphenyl)-2-(5-methyl-2-pyridinyl)ethanone
CID 81471898

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-chlorophenyl)-2-(5-bromo-2-pyridinyl)ethanone?
The IUPAC name of 1-(3-amino-4-chlorophenyl)-2-(5-bromo-2-pyridinyl)ethanone (CID 116552353) is 1-(3-amino-4-chlorophenyl)-2-(5-bromo-2-pyridinyl)ethanone.
What is the SMILES notation for 1-(3-amino-4-chlorophenyl)-2-(5-bromo-2-pyridinyl)ethanone?
The canonical SMILES for 1-(3-amino-4-chlorophenyl)-2-(5-bromo-2-pyridinyl)ethanone is Nc1cc(C(=O)Cc2ccc(Br)cn2)ccc1Cl.
What is the InChIKey of 1-(3-amino-4-chlorophenyl)-2-(5-bromo-2-pyridinyl)ethanone?
The InChIKey is PCJORIXXWCZKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O/c14-9-2-3-10(17-7-9)6-13(18)8-1-4-11(15)12(16)5-8/h1-5,7H,6,16H2.
What are the key properties of 1-(3-amino-4-chlorophenyl)-2-(5-bromo-2-pyridinyl)ethanone?
1-(3-amino-4-chlorophenyl)-2-(5-bromo-2-pyridinyl)ethanone has a molecular weight of 325.59 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-chlorophenyl)-2-(5-bromo-2-pyridinyl)ethanone is sourced from PubChem (CID 116552353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).