2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide

C12H7ClN4O5 — CID 4633114

IUPAC2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H7ClN4O5/c13-11-9(12(18)15-7-2-1-3-14-6-7)4-8(16(19)20)5-10(11)17(21)22/h1-6H,(H,15,18)
InChIKeyAEVNBPOQQOEDBD-UHFFFAOYSA-N
MW322.66 g/mol
LogP2.80
Rot. Bonds4

About 2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide

2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide (PubChem CID 4633114) has the molecular formula C12H7ClN4O5 and a molecular weight of 322.66 g/mol. Its IUPAC name is 2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide
PubChem CID4633114
Molecular FormulaC12H7ClN4O5
Molecular Weight322.66 g/mol
Exact Mass322.01
IUPAC Name2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide
SMILESO=C(Nc1cccnc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H7ClN4O5/c13-11-9(12(18)15-7-2-1-3-14-6-7)4-8(16(19)20)5-10(11)17(21)22/h1-6H,(H,15,18)
InChIKeyAEVNBPOQQOEDBD-UHFFFAOYSA-N
XLogP2.80
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.66
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide 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

2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4626962
2-chloro-N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
CID 4633443
2-(2,4-dinitrophenyl)-N-pyridin-3-ylacetamide
CID 4631764
5-methoxy-2-nitro-N-pyridin-3-ylbenzamide
CID 47401859
2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide
CID 4629189
2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4633766
2-chloro-N-(1-methylbenzimidazol-2-yl)-3,5-dinitrobenzamide
CID 4226202
2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide
CID 3276114
N-(1,3-benzothiazol-2-yl)-2-chloro-3,5-dinitrobenzamide
CID 3512224
N-[4-(acetylsulfamoyl)phenyl]-2-chloro-3,5-dinitrobenzamide
CID 4633767
N-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide
CID 4628423
4-fluoro-3-nitro-N-pyridin-3-ylbenzamide
CID 43215734

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide?
The IUPAC name of 2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide (CID 4633114) is 2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide?
The canonical SMILES for 2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide is O=C(Nc1cccnc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide?
The InChIKey is AEVNBPOQQOEDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN4O5/c13-11-9(12(18)15-7-2-1-3-14-6-7)4-8(16(19)20)5-10(11)17(21)22/h1-6H,(H,15,18).
What are the key properties of 2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide?
2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide has a molecular weight of 322.66 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 4633114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).