[acetyloxy-(2-bromo-3-nitrophenyl)methyl] acetate

C11H10BrNO6 — CID 121219480

IUPAC[acetyloxy-(2-bromo-3-nitrophenyl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C11H10BrNO6/c1-6(14)18-11(19-7(2)15)8-4-3-5-9(10(8)12)13(16)17/h3-5,11H,1-2H3
InChIKeyISWBZKQSAHHRSU-UHFFFAOYSA-N
MW332.11 g/mol
LogP2.48
Rot. Bonds4

About [acetyloxy-(2-bromo-3-nitrophenyl)methyl] acetate

[acetyloxy-(2-bromo-3-nitrophenyl)methyl] acetate (PubChem CID 121219480) has the molecular formula C11H10BrNO6 and a molecular weight of 332.11 g/mol. Its IUPAC name is [acetyloxy-(2-bromo-3-nitrophenyl)methyl] acetate.

Molecular Properties

Compound Name[acetyloxy-(2-bromo-3-nitrophenyl)methyl] acetate
PubChem CID121219480
Molecular FormulaC11H10BrNO6
Molecular Weight332.11 g/mol
Exact Mass330.97
IUPAC Name[acetyloxy-(2-bromo-3-nitrophenyl)methyl] acetate
SMILESCC(=O)OC(OC(C)=O)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C11H10BrNO6/c1-6(14)18-11(19-7(2)15)8-4-3-5-9(10(8)12)13(16)17/h3-5,11H,1-2H3
InChIKeyISWBZKQSAHHRSU-UHFFFAOYSA-N
XLogP2.48
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.11
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

N-(2-bromo-3-nitrophenyl)acetamide
CID 68518148
[acetyloxy-(2,4-dichloro-5-nitrophenyl)methyl] acetate
CID 102066979
1-(4-bromo-2-nitrophenyl)ethyl acetate
CID 174400774
(2R)-2-(2-bromo-3-nitrophenoxy)propanoic acid
CID 103338217
[3-methyl-1-(2-nitrophenyl)-2-oxopentyl] acetate
CID 11391824
propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate
CID 113497784
1-bromo-2-nitrobenzene;propan-2-one
CID 46911798
[(E)-1-acetyloxy-3-(2-nitrophenyl)prop-2-enyl] acetate
CID 12969789
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
N-(2-nitro-6-propan-2-ylphenyl)acetamide
CID 45074590
1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one
CID 101219469
2-[2-(1-bromo-2-oxopropyl)-6-nitrophenyl]-2-hydroxyacetic acid
CID 135740981

Frequently Asked Questions

What is the IUPAC name of [acetyloxy-(2-bromo-3-nitrophenyl)methyl] acetate?
The IUPAC name of [acetyloxy-(2-bromo-3-nitrophenyl)methyl] acetate (CID 121219480) is [acetyloxy-(2-bromo-3-nitrophenyl)methyl] acetate.
What is the SMILES notation for [acetyloxy-(2-bromo-3-nitrophenyl)methyl] acetate?
The canonical SMILES for [acetyloxy-(2-bromo-3-nitrophenyl)methyl] acetate is CC(=O)OC(OC(C)=O)c1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of [acetyloxy-(2-bromo-3-nitrophenyl)methyl] acetate?
The InChIKey is ISWBZKQSAHHRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO6/c1-6(14)18-11(19-7(2)15)8-4-3-5-9(10(8)12)13(16)17/h3-5,11H,1-2H3.
What are the key properties of [acetyloxy-(2-bromo-3-nitrophenyl)methyl] acetate?
[acetyloxy-(2-bromo-3-nitrophenyl)methyl] acetate has a molecular weight of 332.11 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-(2-bromo-3-nitrophenyl)methyl] acetate is sourced from PubChem (CID 121219480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).