N-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate

C13H12ClN3O2 — CID 21204570

IUPACN-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate
SMILESO.O=C(N/N=C/c1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C13H10ClN3O.H2O/c14-12-3-1-10(2-4-12)9-16-17-13(18)11-5-7-15-8-6-11;/h1-9H,(H,17,18);1H2/b16-9+;
InChIKeyIAIHOMMXNCJDQT-QOVZSLTQSA-N
MW277.71 g/mol
LogP1.67
Rot. Bonds3

About N-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate

N-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate (PubChem CID 21204570) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is N-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate.

Molecular Properties

Compound NameN-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate
PubChem CID21204570
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC NameN-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate
SMILESO.O=C(N/N=C/c1ccc(Cl)cc1)c1ccncc1
InChIInChI=1S/C13H10ClN3O.H2O/c14-12-3-1-10(2-4-12)9-16-17-13(18)11-5-7-15-8-6-11;/h1-9H,(H,17,18);1H2/b16-9+;
InChIKeyIAIHOMMXNCJDQT-QOVZSLTQSA-N
XLogP1.67
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 51.67
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

N-[[4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl]methylideneamino]pyridine-4-carboxamide
CID 1101714
N-[(E)-(4-bromophenyl)methylideneamino]pyridine-4-carboxamide
CID 5332577
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]pyridine-4-carboxamide;hydrate
CID 21230438
N-[(4-acetamidophenyl)methylideneamino]-4-chlorobenzamide
CID 2691882
4-amino-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide
CID 5391862
4-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 5340804
N-[(E)-[4-(4-methylphenoxy)phenyl]methylideneamino]pyridine-4-carboxamide
CID 51042560
5-bromo-N-[(4-chlorophenyl)methylideneamino]pyridine-3-carboxamide
CID 789585
N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]pyridine-3-carboxamide
CID 126111355
N-[(3-chloro-4-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 870831
N-[[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]benzamide
CID 3521596
N-[[4-(N-methylanilino)phenyl]methylideneamino]pyridine-4-carboxamide
CID 5149584

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate?
The IUPAC name of N-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate (CID 21204570) is N-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate.
What is the SMILES notation for N-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate?
The canonical SMILES for N-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate is O.O=C(N/N=C/c1ccc(Cl)cc1)c1ccncc1.
What is the InChIKey of N-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate?
The InChIKey is IAIHOMMXNCJDQT-QOVZSLTQSA-N. The full InChI is InChI=1S/C13H10ClN3O.H2O/c14-12-3-1-10(2-4-12)9-16-17-13(18)11-5-7-15-8-6-11;/h1-9H,(H,17,18);1H2/b16-9+;.
What are the key properties of N-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate?
N-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate has a molecular weight of 277.71 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chlorophenyl)methylideneamino]pyridine-4-carboxamide;hydrate is sourced from PubChem (CID 21204570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).