1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one

C9H9BrN2O3 — CID 170836479

IUPAC1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one
SMILESCC(Br)C(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H9BrN2O3/c1-5(10)9(13)6-3-2-4-7(11)8(6)12(14)15/h2-5H,11H2,1H3
InChIKeyBZFKVTFAOHJVLY-UHFFFAOYSA-N
MW273.09 g/mol
LogP2.14
Rot. Bonds3

About 1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one

1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one (PubChem CID 170836479) has the molecular formula C9H9BrN2O3 and a molecular weight of 273.09 g/mol. Its IUPAC name is 1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one.

Molecular Properties

Compound Name1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one
PubChem CID170836479
Molecular FormulaC9H9BrN2O3
Molecular Weight273.09 g/mol
Exact Mass271.98
IUPAC Name1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one
SMILESCC(Br)C(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H9BrN2O3/c1-5(10)9(13)6-3-2-4-7(11)8(6)12(14)15/h2-5H,11H2,1H3
InChIKeyBZFKVTFAOHJVLY-UHFFFAOYSA-N
XLogP2.14
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.09
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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3-amino-2-nitro-N-(1-thiophen-3-ylethyl)benzamide
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1-(2-amino-3-sulfanylphenyl)-2-bromopropan-1-one
CID 130784586
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(3-amino-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 115548225
3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide
CID 113333576
(3-amino-2-nitrophenyl)-(1,3-dioxol-2-yl)methanone
CID 161398002
3-amino-N-(2,2-dicyclopropylethyl)-2-nitrobenzamide
CID 115549225
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CID 113333559

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one?
The IUPAC name of 1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one (CID 170836479) is 1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one.
What is the SMILES notation for 1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one?
The canonical SMILES for 1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one is CC(Br)C(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one?
The InChIKey is BZFKVTFAOHJVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O3/c1-5(10)9(13)6-3-2-4-7(11)8(6)12(14)15/h2-5H,11H2,1H3.
What are the key properties of 1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one?
1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one has a molecular weight of 273.09 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-nitrophenyl)-2-bromopropan-1-one is sourced from PubChem (CID 170836479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).