1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one

C11H12BrNO4 — CID 134616787

IUPAC1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one
SMILESCCOc1ccc(CC(=O)CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO4/c1-2-17-11-4-3-8(5-9(14)7-12)6-10(11)13(15)16/h3-4,6H,2,5,7H2,1H3
InChIKeyYUJIFVPVNYHKGU-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.50
Rot. Bonds6

About 1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one

1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one (PubChem CID 134616787) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one
PubChem CID134616787
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one
SMILESCCOc1ccc(CC(=O)CBr)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12BrNO4/c1-2-17-11-4-3-8(5-9(14)7-12)6-10(11)13(15)16/h3-4,6H,2,5,7H2,1H3
InChIKeyYUJIFVPVNYHKGU-UHFFFAOYSA-N
XLogP2.50
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-bromo-3-(4-ethoxy-3-methylphenyl)propan-2-one
CID 134616786
1-bromo-3-[3-(bromomethyl)-4-nitrophenyl]propan-2-one
CID 131512960
1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one
CID 134616508
2-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid
CID 134657953
2-(3,4-dichlorophenyl)-1-(4-ethoxy-3-nitrophenyl)ethanone
CID 162090290
2-[4-(aminomethyl)-2-nitrophenoxy]-N,N-diethylacetamide
CID 43137713
4-ethoxy-3-nitroaniline;hydrochloride
CID 171316041
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389583
methyl 2-[4-(3-hydroxypropoxy)-3-nitrophenyl]acetate
CID 174420018
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 55361938

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one (CID 134616787) is 1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one is CCOc1ccc(CC(=O)CBr)cc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one?
The InChIKey is YUJIFVPVNYHKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-2-17-11-4-3-8(5-9(14)7-12)6-10(11)13(15)16/h3-4,6H,2,5,7H2,1H3.
What are the key properties of 1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one?
1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one has a molecular weight of 302.12 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one is sourced from PubChem (CID 134616787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).