[2-(2-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)acetate

C16H12BrNO5 — CID 2355258

IUPAC[2-(2-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESO=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)c1ccccc1Br
InChIInChI=1S/C16H12BrNO5/c17-13-7-3-2-6-12(13)15(19)10-23-16(20)9-11-5-1-4-8-14(11)18(21)22/h1-8H,9-10H2
InChIKeyZFWKZGAEGOFBHL-UHFFFAOYSA-N
MW378.18 g/mol
LogP3.33
Rot. Bonds6

About [2-(2-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)acetate

[2-(2-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)acetate (PubChem CID 2355258) has the molecular formula C16H12BrNO5 and a molecular weight of 378.18 g/mol. Its IUPAC name is [2-(2-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[2-(2-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)acetate
PubChem CID2355258
Molecular FormulaC16H12BrNO5
Molecular Weight378.18 g/mol
Exact Mass376.99
IUPAC Name[2-(2-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)acetate
SMILESO=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)c1ccccc1Br
InChIInChI=1S/C16H12BrNO5/c17-13-7-3-2-6-12(13)15(19)10-23-16(20)9-11-5-1-4-8-14(11)18(21)22/h1-8H,9-10H2
InChIKeyZFWKZGAEGOFBHL-UHFFFAOYSA-N
XLogP3.33
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.18
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [2-(2-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)acetate (CID 2355258) is [2-(2-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [2-(2-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [2-(2-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)acetate is O=C(Cc1ccccc1[N+](=O)[O-])OCC(=O)c1ccccc1Br.
What is the InChIKey of [2-(2-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
The InChIKey is ZFWKZGAEGOFBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO5/c17-13-7-3-2-6-12(13)15(19)10-23-16(20)9-11-5-1-4-8-14(11)18(21)22/h1-8H,9-10H2.
What are the key properties of [2-(2-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)acetate?
[2-(2-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)acetate has a molecular weight of 378.18 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 2355258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).