1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone

C10H10BrNO4 — CID 171000695

IUPAC1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone
SMILESCCOc1cc([N+](=O)[O-])c(C(C)=O)cc1Br
InChIInChI=1S/C10H10BrNO4/c1-3-16-10-5-9(12(14)15)7(6(2)13)4-8(10)11/h4-5H,3H2,1-2H3
InChIKeySSVUWLHEJFKRTH-UHFFFAOYSA-N
MW288.10 g/mol
LogP2.96
Rot. Bonds4

About 1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone

1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone (PubChem CID 171000695) has the molecular formula C10H10BrNO4 and a molecular weight of 288.10 g/mol. Its IUPAC name is 1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone
PubChem CID171000695
Molecular FormulaC10H10BrNO4
Molecular Weight288.10 g/mol
Exact Mass286.98
IUPAC Name1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone
SMILESCCOc1cc([N+](=O)[O-])c(C(C)=O)cc1Br
InChIInChI=1S/C10H10BrNO4/c1-3-16-10-5-9(12(14)15)7(6(2)13)4-8(10)11/h4-5H,3H2,1-2H3
InChIKeySSVUWLHEJFKRTH-UHFFFAOYSA-N
XLogP2.96
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-bromo-2,4-diethoxyphenyl)ethanone
CID 17245123
4-acetyl-2-ethoxy-5-nitrobenzaldehyde
CID 171015939
1-bromo-2-ethoxy-5-fluoro-4-nitrobenzene
CID 13281435
1-(2-ethoxy-5-iodo-4-nitrophenyl)ethanone
CID 171033703
5-bromo-4-ethoxy-2-nitrobenzaldehyde
CID 155438084
1-(2-ethoxy-4-fluoro-5-nitrophenyl)ethanone
CID 171013229
4-acetyl-5-ethoxy-2-nitrobenzaldehyde
CID 171016598
5-acetamido-4-ethoxy-2-nitrobenzoic acid
CID 56605207
5-bromo-1-ethoxy-2-methoxy-3-nitrobenzene;methyl acetate
CID 174439392
5-acetyl-4-bromo-2-ethoxybenzaldehyde
CID 171001056
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone
CID 96828054

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone?
The IUPAC name of 1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone (CID 171000695) is 1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone?
The canonical SMILES for 1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone is CCOc1cc([N+](=O)[O-])c(C(C)=O)cc1Br.
What is the InChIKey of 1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone?
The InChIKey is SSVUWLHEJFKRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4/c1-3-16-10-5-9(12(14)15)7(6(2)13)4-8(10)11/h4-5H,3H2,1-2H3.
What are the key properties of 1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone?
1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone has a molecular weight of 288.10 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-ethoxy-2-nitrophenyl)ethanone is sourced from PubChem (CID 171000695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).