2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one

C11H12BrNO3 — CID 134618990

IUPAC2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one
SMILESCCc1ccc(C(=O)C(C)Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrNO3/c1-3-8-4-5-9(11(14)7(2)12)10(6-8)13(15)16/h4-7H,3H2,1-2H3
InChIKeyCSXKQWZHFJJJQW-UHFFFAOYSA-N
MW286.12 g/mol
LogP3.12
Rot. Bonds4

About 2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one

2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one (PubChem CID 134618990) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one
PubChem CID134618990
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one
SMILESCCc1ccc(C(=O)C(C)Br)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12BrNO3/c1-3-8-4-5-9(11(14)7(2)12)10(6-8)13(15)16/h4-7H,3H2,1-2H3
InChIKeyCSXKQWZHFJJJQW-UHFFFAOYSA-N
XLogP3.12
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

2-bromo-1-[2-ethyl-4-(hydroxymethyl)phenyl]propan-1-one
CID 134618730
1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 58723940
4-ethyl-N-(4-hydroxyphenyl)-2-nitrobenzamide
CID 141413648
2-bromo-1-[4-(bromomethyl)-2-ethylphenyl]propan-1-one
CID 131414644
2-(difluoromethyl)-4-ethyl-1-nitrobenzene
CID 156647991
4-(3-ethylphenyl)-2-nitrobenzoic acid
CID 166594103
ethyl 2-nitro-4-(2-oxopropyl)benzoate
CID 134645331
methyl 4-(aminomethyl)-2-nitrobenzoate
CID 22494952
4-ethyl-2-methylsulfanyl-1-nitrobenzene
CID 91881019
3-(4-ethoxycarbonyl-3-nitrophenyl)propanoic acid
CID 134641016
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
1-(4-ethyl-2-nitrophenoxy)propan-2-amine
CID 102689380

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one?
The IUPAC name of 2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one (CID 134618990) is 2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one is CCc1ccc(C(=O)C(C)Br)c([N+](=O)[O-])c1.
What is the InChIKey of 2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one?
The InChIKey is CSXKQWZHFJJJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-3-8-4-5-9(11(14)7(2)12)10(6-8)13(15)16/h4-7H,3H2,1-2H3.
What are the key properties of 2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one?
2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one has a molecular weight of 286.12 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one is sourced from PubChem (CID 134618990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).