1-(3-amino-5-bromophenyl)-2-(2-amino-4-pyridinyl)ethanone

C13H12BrN3O — CID 116597144

IUPAC1-(3-amino-5-bromophenyl)-2-(2-amino-4-pyridinyl)ethanone
SMILESNc1cc(Br)cc(C(=O)Cc2ccnc(N)c2)c1
InChIInChI=1S/C13H12BrN3O/c14-10-5-9(6-11(15)7-10)12(18)3-8-1-2-17-13(16)4-8/h1-2,4-7H,3,15H2,(H2,16,17)
InChIKeyGWBNDSWQOLVSJW-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.43
Rot. Bonds3

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

1-(3-amino-5-bromophenyl)-2-(2-amino-4-pyridinyl)ethanone (PubChem CID 116597144) has the molecular formula C13H12BrN3O and a molecular weight of 306.16 g/mol. Its IUPAC name is 1-(3-amino-5-bromophenyl)-2-(2-amino-4-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-5-bromophenyl)-2-(2-amino-4-pyridinyl)ethanone
PubChem CID116597144
Molecular FormulaC13H12BrN3O
Molecular Weight306.16 g/mol
Exact Mass305.02
IUPAC Name1-(3-amino-5-bromophenyl)-2-(2-amino-4-pyridinyl)ethanone
SMILESNc1cc(Br)cc(C(=O)Cc2ccnc(N)c2)c1
InChIInChI=1S/C13H12BrN3O/c14-10-5-9(6-11(15)7-10)12(18)3-8-1-2-17-13(16)4-8/h1-2,4-7H,3,15H2,(H2,16,17)
InChIKeyGWBNDSWQOLVSJW-UHFFFAOYSA-N
XLogP2.43
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-5-bromophenyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116597271
2-(2-amino-4-pyridinyl)-1-(3,4-dichlorophenyl)ethanone
CID 81491660
1-(3-amino-5-bromophenyl)-2-(1,3-thiazol-2-yl)ethanone
CID 116597097
2-(2-amino-4-pyridinyl)-1-(3-bromo-4-methoxyphenyl)ethanone
CID 106950901
1-(3-amino-5-bromophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116597104
2-(2-amino-4-pyridinyl)-1-(2-ethoxyphenyl)ethanone
CID 115533428
3-amino-1-(2-amino-4-pyridinyl)hexan-2-one
CID 116554635
1-(3-amino-5-bromophenyl)-2-(2,4-difluorophenyl)ethanone
CID 116597198
1-(3-amino-5-bromophenyl)-3-(2-methylpyrazol-3-yl)propan-1-one
CID 103023983
2-(2-amino-4-pyridinyl)-1-(5-fluoro-2-pyridinyl)ethanone
CID 79722239
1-(2-amino-4-pyridinyl)-3-(propylamino)propan-2-one
CID 116562828
2-(2-amino-4-pyridinyl)-1-(2,3,4-trifluorophenyl)ethanone
CID 114017886

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-bromophenyl)-2-(2-amino-4-pyridinyl)ethanone?
The IUPAC name of 1-(3-amino-5-bromophenyl)-2-(2-amino-4-pyridinyl)ethanone (CID 116597144) is 1-(3-amino-5-bromophenyl)-2-(2-amino-4-pyridinyl)ethanone.
What is the SMILES notation for 1-(3-amino-5-bromophenyl)-2-(2-amino-4-pyridinyl)ethanone?
The canonical SMILES for 1-(3-amino-5-bromophenyl)-2-(2-amino-4-pyridinyl)ethanone is Nc1cc(Br)cc(C(=O)Cc2ccnc(N)c2)c1.
What is the InChIKey of 1-(3-amino-5-bromophenyl)-2-(2-amino-4-pyridinyl)ethanone?
The InChIKey is GWBNDSWQOLVSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O/c14-10-5-9(6-11(15)7-10)12(18)3-8-1-2-17-13(16)4-8/h1-2,4-7H,3,15H2,(H2,16,17).
What are the key properties of 1-(3-amino-5-bromophenyl)-2-(2-amino-4-pyridinyl)ethanone?
1-(3-amino-5-bromophenyl)-2-(2-amino-4-pyridinyl)ethanone has a molecular weight of 306.16 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-bromophenyl)-2-(2-amino-4-pyridinyl)ethanone is sourced from PubChem (CID 116597144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).