1-(3-amino-4-bromo-5-nitrophenyl)ethanone

C8H7BrN2O3 — CID 171017532

IUPAC1-(3-amino-4-bromo-5-nitrophenyl)ethanone
SMILESCC(=O)c1cc(N)c(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7BrN2O3/c1-4(12)5-2-6(10)8(9)7(3-5)11(13)14/h2-3H,10H2,1H3
InChIKeyKBRRGTYIPDLPKD-UHFFFAOYSA-N
MW259.06 g/mol
LogP2.14
Rot. Bonds2

About 1-(3-amino-4-bromo-5-nitrophenyl)ethanone

1-(3-amino-4-bromo-5-nitrophenyl)ethanone (PubChem CID 171017532) has the molecular formula C8H7BrN2O3 and a molecular weight of 259.06 g/mol. Its IUPAC name is 1-(3-amino-4-bromo-5-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-4-bromo-5-nitrophenyl)ethanone
PubChem CID171017532
Molecular FormulaC8H7BrN2O3
Molecular Weight259.06 g/mol
Exact Mass257.96
IUPAC Name1-(3-amino-4-bromo-5-nitrophenyl)ethanone
SMILESCC(=O)c1cc(N)c(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C8H7BrN2O3/c1-4(12)5-2-6(10)8(9)7(3-5)11(13)14/h2-3H,10H2,1H3
InChIKeyKBRRGTYIPDLPKD-UHFFFAOYSA-N
XLogP2.14
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.06
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-4-bromo-5-nitrobenzoate
CID 11196615
5-acetyl-2-amino-3-nitrobenzonitrile
CID 171013852
1-(3-amino-5-methyl-4-nitrophenyl)ethanone
CID 171023644
1-(3-amino-5-methoxy-4-nitrophenyl)ethanone
CID 171023254
1-(3-bromo-5-hydroxy-4-nitrophenyl)ethanone
CID 171007181
1-[3-amino-5-(difluoromethyl)-4-nitrophenyl]ethanone
CID 170996747
5-acetyl-2-methyl-3-nitrobenzenesulfonamide
CID 63839838
1-(4-hydrazinyl-3-nitrophenyl)ethanone
CID 54491853
4-acetyl-2-methyl-6-nitrobenzaldehyde
CID 171013079
sodium 4-acetyl-2-nitrophenolate
CID 158587086
3-amino-4,5-dinitrobenzamide
CID 131501988
4-amino-N,N-dimethyl-3,5-dinitrobenzamide
CID 86098772

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-bromo-5-nitrophenyl)ethanone?
The IUPAC name of 1-(3-amino-4-bromo-5-nitrophenyl)ethanone (CID 171017532) is 1-(3-amino-4-bromo-5-nitrophenyl)ethanone.
What is the SMILES notation for 1-(3-amino-4-bromo-5-nitrophenyl)ethanone?
The canonical SMILES for 1-(3-amino-4-bromo-5-nitrophenyl)ethanone is CC(=O)c1cc(N)c(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-amino-4-bromo-5-nitrophenyl)ethanone?
The InChIKey is KBRRGTYIPDLPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O3/c1-4(12)5-2-6(10)8(9)7(3-5)11(13)14/h2-3H,10H2,1H3.
What are the key properties of 1-(3-amino-4-bromo-5-nitrophenyl)ethanone?
1-(3-amino-4-bromo-5-nitrophenyl)ethanone has a molecular weight of 259.06 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-bromo-5-nitrophenyl)ethanone is sourced from PubChem (CID 171017532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).