(3-bromo-2-nitrophenyl)methyl acetate

C9H8BrNO4 — CID 59548685

IUPAC(3-bromo-2-nitrophenyl)methyl acetate
SMILESCC(=O)OCc1cccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO4/c1-6(12)15-5-7-3-2-4-8(10)9(7)11(13)14/h2-4H,5H2,1H3
InChIKeyMUHDAOYWNVGITP-UHFFFAOYSA-N
MW274.07 g/mol
LogP2.42
Rot. Bonds3

About (3-bromo-2-nitrophenyl)methyl acetate

(3-bromo-2-nitrophenyl)methyl acetate (PubChem CID 59548685) has the molecular formula C9H8BrNO4 and a molecular weight of 274.07 g/mol. Its IUPAC name is (3-bromo-2-nitrophenyl)methyl acetate.

Molecular Properties

Compound Name(3-bromo-2-nitrophenyl)methyl acetate
PubChem CID59548685
Molecular FormulaC9H8BrNO4
Molecular Weight274.07 g/mol
Exact Mass272.96
IUPAC Name(3-bromo-2-nitrophenyl)methyl acetate
SMILESCC(=O)OCc1cccc(Br)c1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO4/c1-6(12)15-5-7-3-2-4-8(10)9(7)11(13)14/h2-4H,5H2,1H3
InChIKeyMUHDAOYWNVGITP-UHFFFAOYSA-N
XLogP2.42
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 52.42
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

(3-methyl-2-nitrophenyl)methyl carbonobromidate
CID 90976440
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
(3-methyl-2-nitrophenyl)methyl carbonochloridate
CID 87481988
[2-(2-methylpropanoylamino)-3-nitrophenyl]methyl acetate
CID 171526483
[2-(bromomethyl)phenyl]methyl acetate
CID 14921817
[8-(acetyloxymethyl)naphthalen-1-yl]methyl acetate
CID 102370759
(2-bromophenyl)methyl 2-(2-nitrophenyl)acetate
CID 55316012
1-[(3-bromo-2-nitrophenyl)methyl]-4-methylpiperazine
CID 155387476
(2-hydroxy-5-nitrophenyl)methyl acetate
CID 68967158
acetyl 3-ethyl-2-nitrobenzoate
CID 54068023
1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate
CID 91720215
1-bromo-3-iodo-2-nitrobenzene
CID 66891034

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-nitrophenyl)methyl acetate?
The IUPAC name of (3-bromo-2-nitrophenyl)methyl acetate (CID 59548685) is (3-bromo-2-nitrophenyl)methyl acetate.
What is the SMILES notation for (3-bromo-2-nitrophenyl)methyl acetate?
The canonical SMILES for (3-bromo-2-nitrophenyl)methyl acetate is CC(=O)OCc1cccc(Br)c1[N+](=O)[O-].
What is the InChIKey of (3-bromo-2-nitrophenyl)methyl acetate?
The InChIKey is MUHDAOYWNVGITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO4/c1-6(12)15-5-7-3-2-4-8(10)9(7)11(13)14/h2-4H,5H2,1H3.
What are the key properties of (3-bromo-2-nitrophenyl)methyl acetate?
(3-bromo-2-nitrophenyl)methyl acetate has a molecular weight of 274.07 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-nitrophenyl)methyl acetate is sourced from PubChem (CID 59548685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).