3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]benzamide

C13H10ClN3O — CID 6894075

IUPAC3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
SMILESO=C(N/N=C/c1cccnc1)c1cccc(Cl)c1
InChIInChI=1S/C13H10ClN3O/c14-12-5-1-4-11(7-12)13(18)17-16-9-10-3-2-6-15-8-10/h1-9H,(H,17,18)/b16-9+
InChIKeyNQAILPIJQPUTRD-CXUHLZMHSA-N
MW259.70 g/mol
LogP2.50
Rot. Bonds3

About 3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]benzamide

3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]benzamide (PubChem CID 6894075) has the molecular formula C13H10ClN3O and a molecular weight of 259.70 g/mol. Its IUPAC name is 3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
PubChem CID6894075
Molecular FormulaC13H10ClN3O
Molecular Weight259.70 g/mol
Exact Mass259.05
IUPAC Name3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
SMILESO=C(N/N=C/c1cccnc1)c1cccc(Cl)c1
InChIInChI=1S/C13H10ClN3O/c14-12-5-1-4-11(7-12)13(18)17-16-9-10-3-2-6-15-8-10/h1-9H,(H,17,18)/b16-9+
InChIKeyNQAILPIJQPUTRD-CXUHLZMHSA-N
XLogP2.50
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.70
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]benzamide?
The IUPAC name of 3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]benzamide (CID 6894075) is 3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]benzamide.
What is the SMILES notation for 3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]benzamide?
The canonical SMILES for 3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]benzamide is O=C(N/N=C/c1cccnc1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]benzamide?
The InChIKey is NQAILPIJQPUTRD-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H10ClN3O/c14-12-5-1-4-11(7-12)13(18)17-16-9-10-3-2-6-15-8-10/h1-9H,(H,17,18)/b16-9+.
What are the key properties of 3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]benzamide?
3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]benzamide has a molecular weight of 259.70 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]benzamide is sourced from PubChem (CID 6894075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).