N-(2-chloro-3-pyridinyl)-5-methyl-2-nitrobenzamide

C13H10ClN3O3 — CID 3440161

IUPACN-(2-chloro-3-pyridinyl)-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)Nc2cccnc2Cl)c1
InChIInChI=1S/C13H10ClN3O3/c1-8-4-5-11(17(19)20)9(7-8)13(18)16-10-3-2-6-15-12(10)14/h2-7H,1H3,(H,16,18)
InChIKeyDQCYJCGBLZUTSO-UHFFFAOYSA-N
MW291.69 g/mol
LogP3.20
Rot. Bonds3

About N-(2-chloro-3-pyridinyl)-5-methyl-2-nitrobenzamide

N-(2-chloro-3-pyridinyl)-5-methyl-2-nitrobenzamide (PubChem CID 3440161) has the molecular formula C13H10ClN3O3 and a molecular weight of 291.69 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-5-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-5-methyl-2-nitrobenzamide
PubChem CID3440161
Molecular FormulaC13H10ClN3O3
Molecular Weight291.69 g/mol
Exact Mass291.04
IUPAC NameN-(2-chloro-3-pyridinyl)-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)Nc2cccnc2Cl)c1
InChIInChI=1S/C13H10ClN3O3/c1-8-4-5-11(17(19)20)9(7-8)13(18)16-10-3-2-6-15-12(10)14/h2-7H,1H3,(H,16,18)
InChIKeyDQCYJCGBLZUTSO-UHFFFAOYSA-N
XLogP3.20
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-5-methyl-2-nitrobenzamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-5-methyl-2-nitrobenzamide (CID 3440161) is N-(2-chloro-3-pyridinyl)-5-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-5-methyl-2-nitrobenzamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-5-methyl-2-nitrobenzamide is Cc1ccc([N+](=O)[O-])c(C(=O)Nc2cccnc2Cl)c1.
What is the InChIKey of N-(2-chloro-3-pyridinyl)-5-methyl-2-nitrobenzamide?
The InChIKey is DQCYJCGBLZUTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3/c1-8-4-5-11(17(19)20)9(7-8)13(18)16-10-3-2-6-15-12(10)14/h2-7H,1H3,(H,16,18).
What are the key properties of N-(2-chloro-3-pyridinyl)-5-methyl-2-nitrobenzamide?
N-(2-chloro-3-pyridinyl)-5-methyl-2-nitrobenzamide has a molecular weight of 291.69 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 3440161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).