(3-nitrophenyl) 4-fluorobenzoate

C13H8FNO4 — CID 4812720

IUPAC(3-nitrophenyl) 4-fluorobenzoate
SMILESO=C(Oc1cccc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C13H8FNO4/c14-10-6-4-9(5-7-10)13(16)19-12-3-1-2-11(8-12)15(17)18/h1-8H
InChIKeyPAGKJCQIUQOCHU-UHFFFAOYSA-N
MW261.21 g/mol
LogP2.95
Rot. Bonds3

About (3-nitrophenyl) 4-fluorobenzoate

(3-nitrophenyl) 4-fluorobenzoate (PubChem CID 4812720) has the molecular formula C13H8FNO4 and a molecular weight of 261.21 g/mol. Its IUPAC name is (3-nitrophenyl) 4-fluorobenzoate.

Molecular Properties

Compound Name(3-nitrophenyl) 4-fluorobenzoate
PubChem CID4812720
Molecular FormulaC13H8FNO4
Molecular Weight261.21 g/mol
Exact Mass261.04
IUPAC Name(3-nitrophenyl) 4-fluorobenzoate
SMILESO=C(Oc1cccc([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C13H8FNO4/c14-10-6-4-9(5-7-10)13(16)19-12-3-1-2-11(8-12)15(17)18/h1-8H
InChIKeyPAGKJCQIUQOCHU-UHFFFAOYSA-N
XLogP2.95
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 52.95
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

(3-fluorophenyl) 3-nitrobenzoate
CID 4812693
[4-(4-fluorobenzoyl)phenyl] 3-nitrobenzoate
CID 2713472
(3-nitrophenyl) 4-(difluoromethylsulfonyl)benzoate
CID 8881114
(3-nitrophenyl) 4-(2-methylpropoxy)benzoate
CID 23011610
(3,4-difluorophenyl) 3-nitrobenzoate
CID 8751762
(3-nitrophenyl) pyridine-3-carboxylate;hydrochloride
CID 158035461
(3-nitrophenyl) 4-hexoxybenzoate
CID 23011425
(3-nitrophenyl) 4-pyrrolidin-1-ylsulfonylbenzoate
CID 4812746
[4-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate
CID 3505533
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
4-fluoro-N'-[2-(3-nitrophenoxy)acetyl]benzohydrazide
CID 86977027
(3-carbamoylphenyl) 4-fluorobenzoate
CID 47175809

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 4-fluorobenzoate?
The IUPAC name of (3-nitrophenyl) 4-fluorobenzoate (CID 4812720) is (3-nitrophenyl) 4-fluorobenzoate.
What is the SMILES notation for (3-nitrophenyl) 4-fluorobenzoate?
The canonical SMILES for (3-nitrophenyl) 4-fluorobenzoate is O=C(Oc1cccc([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of (3-nitrophenyl) 4-fluorobenzoate?
The InChIKey is PAGKJCQIUQOCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNO4/c14-10-6-4-9(5-7-10)13(16)19-12-3-1-2-11(8-12)15(17)18/h1-8H.
What are the key properties of (3-nitrophenyl) 4-fluorobenzoate?
(3-nitrophenyl) 4-fluorobenzoate has a molecular weight of 261.21 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 4-fluorobenzoate is sourced from PubChem (CID 4812720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).