(2-bromophenyl) 4-nitrobenzoate

C13H8BrNO4 — CID 7733538

IUPAC(2-bromophenyl) 4-nitrobenzoate
SMILESO=C(Oc1ccccc1Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8BrNO4/c14-11-3-1-2-4-12(11)19-13(16)9-5-7-10(8-6-9)15(17)18/h1-8H
InChIKeyFPFMBEIUEKYPSX-UHFFFAOYSA-N
MW322.11 g/mol
LogP3.58
Rot. Bonds3

About (2-bromophenyl) 4-nitrobenzoate

(2-bromophenyl) 4-nitrobenzoate (PubChem CID 7733538) has the molecular formula C13H8BrNO4 and a molecular weight of 322.11 g/mol. Its IUPAC name is (2-bromophenyl) 4-nitrobenzoate.

Molecular Properties

Compound Name(2-bromophenyl) 4-nitrobenzoate
PubChem CID7733538
Molecular FormulaC13H8BrNO4
Molecular Weight322.11 g/mol
Exact Mass320.96
IUPAC Name(2-bromophenyl) 4-nitrobenzoate
SMILESO=C(Oc1ccccc1Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8BrNO4/c14-11-3-1-2-4-12(11)19-13(16)9-5-7-10(8-6-9)15(17)18/h1-8H
InChIKeyFPFMBEIUEKYPSX-UHFFFAOYSA-N
XLogP3.58
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.11
LogP ≤ 53.58
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,4-dibromophenyl) 4-nitrobenzoate
CID 1378798
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
[2-(4-nitrobenzoyl)oxyphenyl]methyl-triphenylphosphanium bromide
CID 52920671
1-bromo-2-[(4-nitrophenyl)methoxy]benzene
CID 24703938
propyl 2-(4-nitrobenzoyl)oxybenzoate
CID 2170906
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-nitrophenyl) 2-bromobenzoate
CID 532492
[2-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 4-nitrobenzoate
CID 3491631
[2-[(E)-3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl] 4-nitrobenzoate
CID 6124900
[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
CID 2918180
[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-nitrobenzoate
CID 23306583

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl) 4-nitrobenzoate?
The IUPAC name of (2-bromophenyl) 4-nitrobenzoate (CID 7733538) is (2-bromophenyl) 4-nitrobenzoate.
What is the SMILES notation for (2-bromophenyl) 4-nitrobenzoate?
The canonical SMILES for (2-bromophenyl) 4-nitrobenzoate is O=C(Oc1ccccc1Br)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-bromophenyl) 4-nitrobenzoate?
The InChIKey is FPFMBEIUEKYPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO4/c14-11-3-1-2-4-12(11)19-13(16)9-5-7-10(8-6-9)15(17)18/h1-8H.
What are the key properties of (2-bromophenyl) 4-nitrobenzoate?
(2-bromophenyl) 4-nitrobenzoate has a molecular weight of 322.11 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl) 4-nitrobenzoate is sourced from PubChem (CID 7733538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).