2-chloro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide;dihydrate

C13H14ClN3O3 — CID 139147248

IUPAC2-chloro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide;dihydrate
SMILESO.O.O=C(N/N=C/c1ccccn1)c1ccccc1Cl
InChIInChI=1S/C13H10ClN3O.2H2O/c14-12-7-2-1-6-11(12)13(18)17-16-9-10-5-3-4-8-15-10;;/h1-9H,(H,17,18);2*1H2/b16-9+;;
InChIKeyAOPBBWXQZSQNIT-NENXIMLWSA-N
MW295.73 g/mol
LogP0.85
Rot. Bonds3

About 2-chloro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide;dihydrate

2-chloro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide;dihydrate (PubChem CID 139147248) has the molecular formula C13H14ClN3O3 and a molecular weight of 295.73 g/mol. Its IUPAC name is 2-chloro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide;dihydrate.

Molecular Properties

Compound Name2-chloro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide;dihydrate
PubChem CID139147248
Molecular FormulaC13H14ClN3O3
Molecular Weight295.73 g/mol
Exact Mass295.07
IUPAC Name2-chloro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide;dihydrate
SMILESO.O.O=C(N/N=C/c1ccccn1)c1ccccc1Cl
InChIInChI=1S/C13H10ClN3O.2H2O/c14-12-7-2-1-6-11(12)13(18)17-16-9-10-5-3-4-8-15-10;;/h1-9H,(H,17,18);2*1H2/b16-9+;;
InChIKeyAOPBBWXQZSQNIT-NENXIMLWSA-N
XLogP0.85
TPSA117.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.73
LogP ≤ 50.85
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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Related Compounds

2-nitro-N-(pyridin-2-ylmethylideneamino)benzamide
CID 4263662
2-benzamido-N-(pyridin-2-ylmethylideneamino)benzamide
CID 4111465
2-N,6-N-bis[(Z)-pyridin-2-ylmethylideneamino]pyridine-2,6-dicarboxamide
CID 5437141
4-hydroxy-N-[(Z)-pyridin-2-ylmethylideneamino]benzamide
CID 5402772
2-(2-chlorophenoxy)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 5413877
N-(pyridin-2-ylmethylideneamino)pyridine-3-carboxamide
CID 577497
2-[(4-nitrobenzoyl)amino]-N-[(E)-pyridin-2-ylmethylideneamino]benzamide
CID 46495533
N-(pyridin-2-ylmethylideneamino)-4-(trifluoromethyl)pyridine-3-carboxamide
CID 139983800
N,N'-bis[(E)-pyridin-2-ylmethylideneamino]pentanediamide
CID 6874692
2-chloro-N-[(3-chlorophenyl)methylideneamino]benzamide
CID 689911
2-(4-chlorophenyl)-N-(pyridin-2-ylmethylideneamino)quinoline-4-carboxamide
CID 1012448
2,5-dimethoxy-N-[(Z)-pyridin-2-ylmethylideneamino]benzamide
CID 5414466

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide;dihydrate?
The IUPAC name of 2-chloro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide;dihydrate (CID 139147248) is 2-chloro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide;dihydrate.
What is the SMILES notation for 2-chloro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide;dihydrate?
The canonical SMILES for 2-chloro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide;dihydrate is O.O.O=C(N/N=C/c1ccccn1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide;dihydrate?
The InChIKey is AOPBBWXQZSQNIT-NENXIMLWSA-N. The full InChI is InChI=1S/C13H10ClN3O.2H2O/c14-12-7-2-1-6-11(12)13(18)17-16-9-10-5-3-4-8-15-10;;/h1-9H,(H,17,18);2*1H2/b16-9+;;.
What are the key properties of 2-chloro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide;dihydrate?
2-chloro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide;dihydrate has a molecular weight of 295.73 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-pyridin-2-ylmethylideneamino]benzamide;dihydrate is sourced from PubChem (CID 139147248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).