[[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate

C14H13N3O3 — CID 4206330

IUPAC[[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)ON=C(N)c1cccnc1
InChIInChI=1S/C14H13N3O3/c1-19-12-7-3-2-6-11(12)14(18)20-17-13(15)10-5-4-8-16-9-10/h2-9H,1H3,(H2,15,17)
InChIKeyJYUOFOXUBPLQCY-UHFFFAOYSA-N
MW271.28 g/mol
LogP1.57
Rot. Bonds4

About [[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate

[[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate (PubChem CID 4206330) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is [[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate.

Molecular Properties

Compound Name[[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate
PubChem CID4206330
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name[[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)ON=C(N)c1cccnc1
InChIInChI=1S/C14H13N3O3/c1-19-12-7-3-2-6-11(12)14(18)20-17-13(15)10-5-4-8-16-9-10/h2-9H,1H3,(H2,15,17)
InChIKeyJYUOFOXUBPLQCY-UHFFFAOYSA-N
XLogP1.57
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2-methoxyphenyl)-pyridin-3-ylmethanone
CID 18357321
[[amino(pyridin-3-yl)methylidene]amino] 2-methylfuran-3-carboxylate
CID 2886927
[[amino(pyridin-3-yl)methylidene]amino] 4-fluorobenzoate
CID 2877109
N'-methoxypyridine-3-carboximidamide
CID 82467799
[[amino(pyridin-1-ium-2-yl)methylidene]amino] 2-methoxybenzoate
CID 135525918
[(Z)-[amino(phenyl)methylidene]amino] 2,3,4-trimethoxybenzoate
CID 19290138
3-[1-(2-methoxyphenyl)ethenyl]pyridine
CID 146574086
[(E)-[amino(pyridin-3-yl)methylidene]amino] 3-propan-2-yloxybenzoate
CID 8779173
(2-methoxycarbonylphenyl) pyridine-3-carboxylate;hydrochloride
CID 171109487
[(E)-[amino-(2-chloro-4,6-dimethyl-3-pyridinyl)methylidene]amino] 2-methoxybenzoate
CID 6324379
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate
CID 2942074
[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-phenylpropanoate
CID 5348619

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate?
The IUPAC name of [[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate (CID 4206330) is [[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate.
What is the SMILES notation for [[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate?
The canonical SMILES for [[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate is COc1ccccc1C(=O)ON=C(N)c1cccnc1.
What is the InChIKey of [[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate?
The InChIKey is JYUOFOXUBPLQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-19-12-7-3-2-6-11(12)14(18)20-17-13(15)10-5-4-8-16-9-10/h2-9H,1H3,(H2,15,17).
What are the key properties of [[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate?
[[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate has a molecular weight of 271.28 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate is sourced from PubChem (CID 4206330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).