1-(4-bromo-2-nitrophenyl)ethyl acetate

C10H10BrNO4 — CID 174400774

IUPAC1-(4-bromo-2-nitrophenyl)ethyl acetate
SMILESCC(=O)OC(C)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrNO4/c1-6(16-7(2)13)9-4-3-8(11)5-10(9)12(14)15/h3-6H,1-2H3
InChIKeyWGAOVUPIXVSCMO-UHFFFAOYSA-N
MW288.10 g/mol
LogP2.98
Rot. Bonds3

About 1-(4-bromo-2-nitrophenyl)ethyl acetate

1-(4-bromo-2-nitrophenyl)ethyl acetate (PubChem CID 174400774) has the molecular formula C10H10BrNO4 and a molecular weight of 288.10 g/mol. Its IUPAC name is 1-(4-bromo-2-nitrophenyl)ethyl acetate.

Molecular Properties

Compound Name1-(4-bromo-2-nitrophenyl)ethyl acetate
PubChem CID174400774
Molecular FormulaC10H10BrNO4
Molecular Weight288.10 g/mol
Exact Mass286.98
IUPAC Name1-(4-bromo-2-nitrophenyl)ethyl acetate
SMILESCC(=O)OC(C)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10BrNO4/c1-6(16-7(2)13)9-4-3-8(11)5-10(9)12(14)15/h3-6H,1-2H3
InChIKeyWGAOVUPIXVSCMO-UHFFFAOYSA-N
XLogP2.98
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.10
LogP ≤ 52.98
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-bromo-1-(4-bromo-2-nitrophenyl)propan-2-one
CID 131270198
(2R)-2-(4-bromo-2-nitrophenyl)-2-hydroxyacetic acid
CID 131418621
3-(4-bromo-2-nitrophenyl)pentan-2-one
CID 63196565
(5-bromo-2-nitro-N-propan-2-ylanilino) acetate
CID 57124480
(4-bromo-2-nitrophenyl) ethaneperoxoate
CID 87725155
(2S)-2-amino-2-(4-bromo-2-nitrophenyl)ethanol
CID 66515400
1-(4-fluoro-3-nitrophenyl)ethyl acetate
CID 175007051
(1S)-1-(4-bromo-2-nitrophenyl)ethane-1,2-diamine
CID 131190762
1-(4-bromo-2-nitrophenyl)propane-1,2,3-triol
CID 170818974
CID 170641197
CID 170641197
(2R)-N-(4-bromo-2-nitrophenyl)-2-methoxypropanamide
CID 177353774
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-nitrophenyl)ethyl acetate?
The IUPAC name of 1-(4-bromo-2-nitrophenyl)ethyl acetate (CID 174400774) is 1-(4-bromo-2-nitrophenyl)ethyl acetate.
What is the SMILES notation for 1-(4-bromo-2-nitrophenyl)ethyl acetate?
The canonical SMILES for 1-(4-bromo-2-nitrophenyl)ethyl acetate is CC(=O)OC(C)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromo-2-nitrophenyl)ethyl acetate?
The InChIKey is WGAOVUPIXVSCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO4/c1-6(16-7(2)13)9-4-3-8(11)5-10(9)12(14)15/h3-6H,1-2H3.
What are the key properties of 1-(4-bromo-2-nitrophenyl)ethyl acetate?
1-(4-bromo-2-nitrophenyl)ethyl acetate has a molecular weight of 288.10 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-nitrophenyl)ethyl acetate is sourced from PubChem (CID 174400774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).