[[amino(pyridin-1-ium-4-yl)methylidene]amino] 4-methoxybenzoate

C14H14N3O3+ — CID 135432059

IUPAC[[amino(pyridin-1-ium-4-yl)methylidene]amino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)ON=C(N)c2cc[nH+]cc2)cc1
InChIInChI=1S/C14H13N3O3/c1-19-12-4-2-11(3-5-12)14(18)20-17-13(15)10-6-8-16-9-7-10/h2-9H,1H3,(H2,15,17)/p+1
InChIKeyHQFXUNCMKJDFEH-UHFFFAOYSA-O
MW272.28 g/mol
LogP0.99
Rot. Bonds4

About [[amino(pyridin-1-ium-4-yl)methylidene]amino] 4-methoxybenzoate

[[amino(pyridin-1-ium-4-yl)methylidene]amino] 4-methoxybenzoate (PubChem CID 135432059) has the molecular formula C14H14N3O3+ and a molecular weight of 272.28 g/mol. Its IUPAC name is [[amino(pyridin-1-ium-4-yl)methylidene]amino] 4-methoxybenzoate.

Molecular Properties

Compound Name[[amino(pyridin-1-ium-4-yl)methylidene]amino] 4-methoxybenzoate
PubChem CID135432059
Molecular FormulaC14H14N3O3+
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name[[amino(pyridin-1-ium-4-yl)methylidene]amino] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)ON=C(N)c2cc[nH+]cc2)cc1
InChIInChI=1S/C14H13N3O3/c1-19-12-4-2-11(3-5-12)14(18)20-17-13(15)10-6-8-16-9-7-10/h2-9H,1H3,(H2,15,17)/p+1
InChIKeyHQFXUNCMKJDFEH-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'}

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Related Compounds

[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate
CID 5349115
[(E)-[amino(methoxy)methylidene]amino] 4-methoxybenzoate
CID 10353566
[[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate
CID 2876742
4-O-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 1-O-methyl butanedioate
CID 44543072
[[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate
CID 3296382
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 2,4,5-trimethoxybenzoate
CID 46500526
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[(E)-[amino(phenyl)methylidene]amino] 3,5-dimethoxybenzoate
CID 40528949
[[amino-(4-methoxyphenyl)methylidene]amino] 2,5-dichloropyridine-3-carboxylate
CID 2800140
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dichlorobenzoate
CID 5349145
[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-1-ium-4-yl)methylidene]amino] 4-methoxybenzoate?
The IUPAC name of [[amino(pyridin-1-ium-4-yl)methylidene]amino] 4-methoxybenzoate (CID 135432059) is [[amino(pyridin-1-ium-4-yl)methylidene]amino] 4-methoxybenzoate.
What is the SMILES notation for [[amino(pyridin-1-ium-4-yl)methylidene]amino] 4-methoxybenzoate?
The canonical SMILES for [[amino(pyridin-1-ium-4-yl)methylidene]amino] 4-methoxybenzoate is COc1ccc(C(=O)ON=C(N)c2cc[nH+]cc2)cc1.
What is the InChIKey of [[amino(pyridin-1-ium-4-yl)methylidene]amino] 4-methoxybenzoate?
The InChIKey is HQFXUNCMKJDFEH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H13N3O3/c1-19-12-4-2-11(3-5-12)14(18)20-17-13(15)10-6-8-16-9-7-10/h2-9H,1H3,(H2,15,17)/p+1.
What are the key properties of [[amino(pyridin-1-ium-4-yl)methylidene]amino] 4-methoxybenzoate?
[[amino(pyridin-1-ium-4-yl)methylidene]amino] 4-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-4-yl)methylidene]amino] 4-methoxybenzoate is sourced from PubChem (CID 135432059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).