3-(6-chloro-5-fluoro-3-pyridinyl)-4-nitrobenzamide

C12H7ClFN3O3 — CID 152692140

IUPAC3-(6-chloro-5-fluoro-3-pyridinyl)-4-nitrobenzamide
SMILESNC(=O)c1ccc([N+](=O)[O-])c(-c2cnc(Cl)c(F)c2)c1
InChIInChI=1S/C12H7ClFN3O3/c13-11-9(14)4-7(5-16-11)8-3-6(12(15)18)1-2-10(8)17(19)20/h1-5H,(H2,15,18)
InChIKeyZPUHFTRTTNQLDI-UHFFFAOYSA-N
MW295.66 g/mol
LogP2.55
Rot. Bonds3

About 3-(6-chloro-5-fluoro-3-pyridinyl)-4-nitrobenzamide

3-(6-chloro-5-fluoro-3-pyridinyl)-4-nitrobenzamide (PubChem CID 152692140) has the molecular formula C12H7ClFN3O3 and a molecular weight of 295.66 g/mol. Its IUPAC name is 3-(6-chloro-5-fluoro-3-pyridinyl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-(6-chloro-5-fluoro-3-pyridinyl)-4-nitrobenzamide
PubChem CID152692140
Molecular FormulaC12H7ClFN3O3
Molecular Weight295.66 g/mol
Exact Mass295.02
IUPAC Name3-(6-chloro-5-fluoro-3-pyridinyl)-4-nitrobenzamide
SMILESNC(=O)c1ccc([N+](=O)[O-])c(-c2cnc(Cl)c(F)c2)c1
InChIInChI=1S/C12H7ClFN3O3/c13-11-9(14)4-7(5-16-11)8-3-6(12(15)18)1-2-10(8)17(19)20/h1-5H,(H2,15,18)
InChIKeyZPUHFTRTTNQLDI-UHFFFAOYSA-N
XLogP2.55
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.66
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-nitrobenzamide
CID 11423967
3-fluoro-4-nitrobenzamide;urea
CID 162262537
3-(4-fluorophenyl)-4-nitrobenzoic acid
CID 46313085
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157
1-N-[6-(2-fluorophenyl)-3-pyridinyl]-2-nitrobenzene-1,4-dicarboxamide
CID 122513686
3-ethyl-4-nitrobenzamide
CID 67525718
2-chloro-5-fluoro-3-nitropyridine
CID 10773626
ethane;4-methyl-3-nitrobenzamide
CID 143806264
4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid
CID 115512561
5-bromo-2-(4-chloro-3,5-difluorophenyl)-3-nitropyridine
CID 118196265
N-(2-chloro-5-methyl-3-pyridinyl)-4-fluoro-3-nitrobenzamide
CID 102979705
3-[(2-fluorophenyl)methylamino]-4-nitrobenzamide
CID 82991671

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-5-fluoro-3-pyridinyl)-4-nitrobenzamide?
The IUPAC name of 3-(6-chloro-5-fluoro-3-pyridinyl)-4-nitrobenzamide (CID 152692140) is 3-(6-chloro-5-fluoro-3-pyridinyl)-4-nitrobenzamide.
What is the SMILES notation for 3-(6-chloro-5-fluoro-3-pyridinyl)-4-nitrobenzamide?
The canonical SMILES for 3-(6-chloro-5-fluoro-3-pyridinyl)-4-nitrobenzamide is NC(=O)c1ccc([N+](=O)[O-])c(-c2cnc(Cl)c(F)c2)c1.
What is the InChIKey of 3-(6-chloro-5-fluoro-3-pyridinyl)-4-nitrobenzamide?
The InChIKey is ZPUHFTRTTNQLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClFN3O3/c13-11-9(14)4-7(5-16-11)8-3-6(12(15)18)1-2-10(8)17(19)20/h1-5H,(H2,15,18).
What are the key properties of 3-(6-chloro-5-fluoro-3-pyridinyl)-4-nitrobenzamide?
3-(6-chloro-5-fluoro-3-pyridinyl)-4-nitrobenzamide has a molecular weight of 295.66 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-fluoro-3-pyridinyl)-4-nitrobenzamide is sourced from PubChem (CID 152692140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).