(5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate

C17H11FN2O4 — CID 9455312

IUPAC(5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate
SMILESO=C(Oc1cc(F)ccc1[N+](=O)[O-])c1ccc(-n2cccc2)cc1
InChIInChI=1S/C17H11FN2O4/c18-13-5-8-15(20(22)23)16(11-13)24-17(21)12-3-6-14(7-4-12)19-9-1-2-10-19/h1-11H
InChIKeyYXKGTUFSDSXUSI-UHFFFAOYSA-N
MW326.28 g/mol
LogP3.74
Rot. Bonds4

About (5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate

(5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate (PubChem CID 9455312) has the molecular formula C17H11FN2O4 and a molecular weight of 326.28 g/mol. Its IUPAC name is (5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Name(5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate
PubChem CID9455312
Molecular FormulaC17H11FN2O4
Molecular Weight326.28 g/mol
Exact Mass326.07
IUPAC Name(5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate
SMILESO=C(Oc1cc(F)ccc1[N+](=O)[O-])c1ccc(-n2cccc2)cc1
InChIInChI=1S/C17H11FN2O4/c18-13-5-8-15(20(22)23)16(11-13)24-17(21)12-3-6-14(7-4-12)19-9-1-2-10-19/h1-11H
InChIKeyYXKGTUFSDSXUSI-UHFFFAOYSA-N
XLogP3.74
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.74
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate 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

(5-fluoro-2-nitrophenyl) 4-(2-methyl-4-oxoquinazolin-3-yl)benzoate
CID 55365575
(5-fluoro-2-nitrophenyl) 3-methoxybenzoate
CID 530765
1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate
CID 91727008
(5-fluoro-2-nitrophenyl) 3-benzamido-4-methylbenzoate
CID 55630640
(5-fluoro-2-nitrophenyl) 3-chloro-4,5-dimethoxybenzoate
CID 55333701
(5-fluoro-2-nitrophenyl) 5-methylthiophene-2-carboxylate
CID 47097369
(5-fluoro-2-nitrophenyl) 3-(cyclopentylsulfamoyl)benzoate
CID 55577155
(5-fluoro-2-nitrophenyl) 5-fluoro-1-benzothiophene-2-carboxylate
CID 9455300
(5-fluoro-2-nitrophenyl) pyrazine-2-carboxylate
CID 52893814
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
(2-fluorophenyl) 4-methyl-3-nitrobenzoate
CID 47098084
(5-fluoro-2-nitrophenyl) 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 55487110

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate?
The IUPAC name of (5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate (CID 9455312) is (5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate.
What is the SMILES notation for (5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate?
The canonical SMILES for (5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate is O=C(Oc1cc(F)ccc1[N+](=O)[O-])c1ccc(-n2cccc2)cc1.
What is the InChIKey of (5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate?
The InChIKey is YXKGTUFSDSXUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN2O4/c18-13-5-8-15(20(22)23)16(11-13)24-17(21)12-3-6-14(7-4-12)19-9-1-2-10-19/h1-11H.
What are the key properties of (5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate?
(5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate has a molecular weight of 326.28 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-nitrophenyl) 4-pyrrol-1-ylbenzoate is sourced from PubChem (CID 9455312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).