1-(4-bromo-3-nitrophenyl)propan-1-one

C9H8BrNO3 — CID 3362692

IUPAC1-(4-bromo-3-nitrophenyl)propan-1-one
SMILESCCC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8BrNO3/c1-2-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
InChIKeyTZELZSUMAATQRO-UHFFFAOYSA-N
MW258.07 g/mol
LogP2.95
Rot. Bonds3

About 1-(4-bromo-3-nitrophenyl)propan-1-one

1-(4-bromo-3-nitrophenyl)propan-1-one (PubChem CID 3362692) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is 1-(4-bromo-3-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-nitrophenyl)propan-1-one
PubChem CID3362692
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name1-(4-bromo-3-nitrophenyl)propan-1-one
SMILESCCC(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8BrNO3/c1-2-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
InChIKeyTZELZSUMAATQRO-UHFFFAOYSA-N
XLogP2.95
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896011
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
2-(4-bromo-3-nitrobenzoyl)butanoic acid
CID 174656966
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 43430284
4-bromo-N-(1-hydroxybutan-2-yl)-3-nitrobenzamide
CID 43419296
2-propoxyethyl 4-bromo-3-nitrobenzoate
CID 63840465
2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793
1-[3-nitro-4-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166641629
4-bromo-3-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9163264
4-bromo-N-[(2R)-1-hydroxypropan-2-yl]-3-nitrobenzamide
CID 79027938

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-nitrophenyl)propan-1-one?
The IUPAC name of 1-(4-bromo-3-nitrophenyl)propan-1-one (CID 3362692) is 1-(4-bromo-3-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-(4-bromo-3-nitrophenyl)propan-1-one?
The canonical SMILES for 1-(4-bromo-3-nitrophenyl)propan-1-one is CCC(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-bromo-3-nitrophenyl)propan-1-one?
The InChIKey is TZELZSUMAATQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-2-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3.
What are the key properties of 1-(4-bromo-3-nitrophenyl)propan-1-one?
1-(4-bromo-3-nitrophenyl)propan-1-one has a molecular weight of 258.07 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-nitrophenyl)propan-1-one is sourced from PubChem (CID 3362692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).