(3,4-difluorophenyl) 3-nitrobenzoate

C13H7F2NO4 — CID 8751762

IUPAC(3,4-difluorophenyl) 3-nitrobenzoate
SMILESO=C(Oc1ccc(F)c(F)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H7F2NO4/c14-11-5-4-10(7-12(11)15)20-13(17)8-2-1-3-9(6-8)16(18)19/h1-7H
InChIKeyXEILTHWEYKWNGL-UHFFFAOYSA-N
MW279.20 g/mol
LogP3.09
Rot. Bonds3

About (3,4-difluorophenyl) 3-nitrobenzoate

(3,4-difluorophenyl) 3-nitrobenzoate (PubChem CID 8751762) has the molecular formula C13H7F2NO4 and a molecular weight of 279.20 g/mol. Its IUPAC name is (3,4-difluorophenyl) 3-nitrobenzoate.

Molecular Properties

Compound Name(3,4-difluorophenyl) 3-nitrobenzoate
PubChem CID8751762
Molecular FormulaC13H7F2NO4
Molecular Weight279.20 g/mol
Exact Mass279.03
IUPAC Name(3,4-difluorophenyl) 3-nitrobenzoate
SMILESO=C(Oc1ccc(F)c(F)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H7F2NO4/c14-11-5-4-10(7-12(11)15)20-13(17)8-2-1-3-9(6-8)16(18)19/h1-7H
InChIKeyXEILTHWEYKWNGL-UHFFFAOYSA-N
XLogP3.09
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.20
LogP ≤ 53.09
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'}

Analyze (3,4-difluorophenyl) 3-nitrobenzoate 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

(3-fluorophenyl) 3-nitrobenzoate
CID 4812693
naphthalen-2-yl 3-nitrobenzoate
CID 591453
[4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate
CID 2713472
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
(3-nitrophenyl) 4-fluorobenzoate
CID 4812720
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
(4-nitrophenyl) 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 42938679
(2,5-dichlorophenyl) 3-nitrobenzoate
CID 2672079
(3,4-difluorophenyl) 4-methoxy-3-nitrobenzoate
CID 8751807
[4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] 3-nitrobenzoate
CID 3545269
[4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate
CID 3505533
[4-(2-methylbutan-2-yl)phenyl] 3-nitrobenzoate
CID 23010846

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl) 3-nitrobenzoate?
The IUPAC name of (3,4-difluorophenyl) 3-nitrobenzoate (CID 8751762) is (3,4-difluorophenyl) 3-nitrobenzoate.
What is the SMILES notation for (3,4-difluorophenyl) 3-nitrobenzoate?
The canonical SMILES for (3,4-difluorophenyl) 3-nitrobenzoate is O=C(Oc1ccc(F)c(F)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3,4-difluorophenyl) 3-nitrobenzoate?
The InChIKey is XEILTHWEYKWNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2NO4/c14-11-5-4-10(7-12(11)15)20-13(17)8-2-1-3-9(6-8)16(18)19/h1-7H.
What are the key properties of (3,4-difluorophenyl) 3-nitrobenzoate?
(3,4-difluorophenyl) 3-nitrobenzoate has a molecular weight of 279.20 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl) 3-nitrobenzoate is sourced from PubChem (CID 8751762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).