[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2,4-dichlorobenzoate

C13H10Cl2N3O2+ — CID 135443260

IUPAC[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2,4-dichlorobenzoate
SMILESNC(=NOC(=O)c1ccc(Cl)cc1Cl)c1cccc[nH+]1
InChIInChI=1S/C13H9Cl2N3O2/c14-8-4-5-9(10(15)7-8)13(19)20-18-12(16)11-3-1-2-6-17-11/h1-7H,(H2,16,18)/p+1
InChIKeyWTSUHPKKNKNDRU-UHFFFAOYSA-O
MW311.15 g/mol
LogP2.28
Rot. Bonds3

About [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2,4-dichlorobenzoate

[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2,4-dichlorobenzoate (PubChem CID 135443260) has the molecular formula C13H10Cl2N3O2+ and a molecular weight of 311.15 g/mol. Its IUPAC name is [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2,4-dichlorobenzoate
PubChem CID135443260
Molecular FormulaC13H10Cl2N3O2+
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2,4-dichlorobenzoate
SMILESNC(=NOC(=O)c1ccc(Cl)cc1Cl)c1cccc[nH+]1
InChIInChI=1S/C13H9Cl2N3O2/c14-8-4-5-9(10(15)7-8)13(19)20-18-12(16)11-3-1-2-6-17-11/h1-7H,(H2,16,18)/p+1
InChIKeyWTSUHPKKNKNDRU-UHFFFAOYSA-O
XLogP2.28
TPSA78.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 52.28
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'}

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Related Compounds

[[amino(pyridin-1-ium-2-yl)methylidene]amino] 4-(2,4-dichlorophenoxy)butanoate
CID 135748892
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate
CID 135525918
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2,3,4-trimethoxybenzoate
CID 19293785
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dichlorobenzoate
CID 5349145
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 135461589
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 19293781
[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate
CID 2937034
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-diethoxybenzoate
CID 19292090
[1-(furan-2-yl)ethylideneamino] 2,4-dichlorobenzoate
CID 3387380
[(Z)-1-phenylhexylideneamino] 2,4-dichlorobenzoate
CID 171982927
(2-methoxycarbonylphenyl) 2,4-dichlorobenzoate
CID 837741
[[1-amino-2-(2,4-dichlorophenyl)ethylidene]amino] 2-chloro-4-nitrobenzoate
CID 2974990

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2,4-dichlorobenzoate?
The IUPAC name of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2,4-dichlorobenzoate (CID 135443260) is [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2,4-dichlorobenzoate.
What is the SMILES notation for [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2,4-dichlorobenzoate?
The canonical SMILES for [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2,4-dichlorobenzoate is NC(=NOC(=O)c1ccc(Cl)cc1Cl)c1cccc[nH+]1.
What is the InChIKey of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2,4-dichlorobenzoate?
The InChIKey is WTSUHPKKNKNDRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H9Cl2N3O2/c14-8-4-5-9(10(15)7-8)13(19)20-18-12(16)11-3-1-2-6-17-11/h1-7H,(H2,16,18)/p+1.
What are the key properties of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2,4-dichlorobenzoate?
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2,4-dichlorobenzoate has a molecular weight of 311.15 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2,4-dichlorobenzoate is sourced from PubChem (CID 135443260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).