[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate

C14H14N3O3+ — CID 135525918

IUPAC[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)ON=C(N)c1cccc[nH+]1
InChIInChI=1S/C14H13N3O3/c1-19-12-8-3-2-6-10(12)14(18)20-17-13(15)11-7-4-5-9-16-11/h2-9H,1H3,(H2,15,17)/p+1
InChIKeyUOFDUGZZJBYOJI-UHFFFAOYSA-O
MW272.28 g/mol
LogP0.99
Rot. Bonds4

About [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate

[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate (PubChem CID 135525918) has the molecular formula C14H14N3O3+ and a molecular weight of 272.28 g/mol. Its IUPAC name is [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate.

Molecular Properties

Compound Name[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate
PubChem CID135525918
Molecular FormulaC14H14N3O3+
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)ON=C(N)c1cccc[nH+]1
InChIInChI=1S/C14H13N3O3/c1-19-12-8-3-2-6-10(12)14(18)20-17-13(15)11-7-4-5-9-16-11/h2-9H,1H3,(H2,15,17)/p+1
InChIKeyUOFDUGZZJBYOJI-UHFFFAOYSA-O
XLogP0.99
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate 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(pyridin-1-ium-2-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 135461589
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2,4-dichlorobenzoate
CID 135443260
[[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate
CID 4206330
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-(4-methoxyphenyl)acetate
CID 135479158
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate
CID 2942074
[(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate
CID 19290138
[(E)-[amino-(2-chloro-4,6-dimethyl-3-pyridinyl)methylidene]amino] 2-methoxybenzoate
CID 6324379
(2-fluorophenyl) 2-methoxybenzoate
CID 91714946
ethane;methyl 2-methoxybenzoate
CID 178037044
[(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 6106202
[(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-methoxybenzoate
CID 776169
2-methoxy-N'-methylbenzenecarboximidamide
CID 63181922

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate?
The IUPAC name of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate (CID 135525918) is [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate.
What is the SMILES notation for [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate?
The canonical SMILES for [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate is COc1ccccc1C(=O)ON=C(N)c1cccc[nH+]1.
What is the InChIKey of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate?
The InChIKey is UOFDUGZZJBYOJI-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13N3O3/c1-19-12-8-3-2-6-10(12)14(18)20-17-13(15)11-7-4-5-9-16-11/h2-9H,1H3,(H2,15,17)/p+1.
What are the key properties of [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate?
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate has a molecular weight of 272.28 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate is sourced from PubChem (CID 135525918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).