[[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate

C13H11ClN3O2+ — CID 135443993

IUPAC[[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate
SMILESNC(=NOC(=O)c1ccc[nH+]c1)c1ccccc1Cl
InChIInChI=1S/C13H10ClN3O2/c14-11-6-2-1-5-10(11)12(15)17-19-13(18)9-4-3-7-16-8-9/h1-8H,(H2,15,17)/p+1
InChIKeyLCYQVFIFPRGGCA-UHFFFAOYSA-O
MW276.70 g/mol
LogP1.63
Rot. Bonds3

About [[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate

[[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate (PubChem CID 135443993) has the molecular formula C13H11ClN3O2+ and a molecular weight of 276.70 g/mol. Its IUPAC name is [[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate
PubChem CID135443993
Molecular FormulaC13H11ClN3O2+
Molecular Weight276.70 g/mol
Exact Mass276.05
IUPAC Name[[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate
SMILESNC(=NOC(=O)c1ccc[nH+]c1)c1ccccc1Cl
InChIInChI=1S/C13H10ClN3O2/c14-11-6-2-1-5-10(11)12(15)17-19-13(18)9-4-3-7-16-8-9/h1-8H,(H2,15,17)/p+1
InChIKeyLCYQVFIFPRGGCA-UHFFFAOYSA-O
XLogP1.63
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.70
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate 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

[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 2876644
[(E)-[amino-(2-chlorophenyl)methylidene]amino] thiophene-2-carboxylate
CID 6088369
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[(Z)-[amino-(3-nitrophenyl)methylidene]amino] 2-chlorobenzoate
CID 5332695
[(E)-[amino-(2-chlorophenyl)methylidene]amino] 2-(4-methylphenoxy)acetate
CID 6243258
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 19293781
2-hydroxy-2-oxoacetate;pyridin-1-ium-3-carboxamide
CID 139060084
[(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 6106202
2-chloro-N'-hydroxybenzenecarboximidamide
CID 3748706
[[amino(pyridin-1-ium-3-yl)methylidene]amino] (2S)-2-(4-methylphenyl)sulfanylpropanoate
CID 135733566
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-diethoxybenzoate
CID 19292090

Frequently Asked Questions

What is the IUPAC name of [[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate?
The IUPAC name of [[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate (CID 135443993) is [[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate.
What is the SMILES notation for [[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate?
The canonical SMILES for [[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate is NC(=NOC(=O)c1ccc[nH+]c1)c1ccccc1Cl.
What is the InChIKey of [[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate?
The InChIKey is LCYQVFIFPRGGCA-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H10ClN3O2/c14-11-6-2-1-5-10(11)12(15)17-19-13(18)9-4-3-7-16-8-9/h1-8H,(H2,15,17)/p+1.
What are the key properties of [[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate?
[[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate has a molecular weight of 276.70 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(2-chlorophenyl)methylidene]amino] pyridin-1-ium-3-carboxylate is sourced from PubChem (CID 135443993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).