[5-(bromomethyl)-2-nitrophenyl] acetate

C9H8BrNO4 — CID 15269470

IUPAC[5-(bromomethyl)-2-nitrophenyl] acetate
SMILESCC(=O)Oc1cc(CBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO4/c1-6(12)15-9-4-7(5-10)2-3-8(9)11(13)14/h2-4H,5H2,1H3
InChIKeyQJTNUSHWDUFTEU-UHFFFAOYSA-N
MW274.07 g/mol
LogP2.41
Rot. Bonds3

About [5-(bromomethyl)-2-nitrophenyl] acetate

[5-(bromomethyl)-2-nitrophenyl] acetate (PubChem CID 15269470) has the molecular formula C9H8BrNO4 and a molecular weight of 274.07 g/mol. Its IUPAC name is [5-(bromomethyl)-2-nitrophenyl] acetate.

Molecular Properties

Compound Name[5-(bromomethyl)-2-nitrophenyl] acetate
PubChem CID15269470
Molecular FormulaC9H8BrNO4
Molecular Weight274.07 g/mol
Exact Mass272.96
IUPAC Name[5-(bromomethyl)-2-nitrophenyl] acetate
SMILESCC(=O)Oc1cc(CBr)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO4/c1-6(12)15-9-4-7(5-10)2-3-8(9)11(13)14/h2-4H,5H2,1H3
InChIKeyQJTNUSHWDUFTEU-UHFFFAOYSA-N
XLogP2.41
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 ≤ 52.41
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [5-(bromomethyl)-2-nitrophenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
4-(bromomethyl)-1-nitro-2-propoxybenzene
CID 62114866
(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
4-(bromomethyl)-2-(3-ethylsulfanylpropoxy)-1-nitrobenzene
CID 113473816
4-(bromomethyl)-1-nitro-2-(2-phenoxyethoxy)benzene
CID 62114705
[5-(bromomethyl)-2-nitrophenoxy]cycloheptane
CID 82928233
[3-(3-acetyloxy-4-nitrophenyl)-2-methyl-3-oxopropyl]-trimethylazanium
CID 21450243
4-(bromomethyl)-2-(4-ethylcyclohexyl)oxy-1-nitrobenzene
CID 64748736
2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-5-ethylthiophene
CID 63534712
5-(bromomethyl)-2-nitroaniline
CID 91281437
4-(bromomethyl)-2-nitro-1-propan-2-yloxybenzene
CID 43141644
2-[[5-(bromomethyl)-2-nitrophenoxy]methyl]-1,3-difluorobenzene
CID 114930608

Frequently Asked Questions

What is the IUPAC name of [5-(bromomethyl)-2-nitrophenyl] acetate?
The IUPAC name of [5-(bromomethyl)-2-nitrophenyl] acetate (CID 15269470) is [5-(bromomethyl)-2-nitrophenyl] acetate.
What is the SMILES notation for [5-(bromomethyl)-2-nitrophenyl] acetate?
The canonical SMILES for [5-(bromomethyl)-2-nitrophenyl] acetate is CC(=O)Oc1cc(CBr)ccc1[N+](=O)[O-].
What is the InChIKey of [5-(bromomethyl)-2-nitrophenyl] acetate?
The InChIKey is QJTNUSHWDUFTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO4/c1-6(12)15-9-4-7(5-10)2-3-8(9)11(13)14/h2-4H,5H2,1H3.
What are the key properties of [5-(bromomethyl)-2-nitrophenyl] acetate?
[5-(bromomethyl)-2-nitrophenyl] acetate has a molecular weight of 274.07 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(bromomethyl)-2-nitrophenyl] acetate is sourced from PubChem (CID 15269470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).