[[amino(pyridin-4-yl)methylidene]amino] 2-iodobenzoate

C13H10IN3O2 — CID 2273282

IUPAC[[amino(pyridin-4-yl)methylidene]amino] 2-iodobenzoate
SMILESNC(=NOC(=O)c1ccccc1I)c1ccncc1
InChIInChI=1S/C13H10IN3O2/c14-11-4-2-1-3-10(11)13(18)19-17-12(15)9-5-7-16-8-6-9/h1-8H,(H2,15,17)
InChIKeyXUBZDSYOJSYGAL-UHFFFAOYSA-N
MW367.15 g/mol
LogP2.16
Rot. Bonds3

About [[amino(pyridin-4-yl)methylidene]amino] 2-iodobenzoate

[[amino(pyridin-4-yl)methylidene]amino] 2-iodobenzoate (PubChem CID 2273282) has the molecular formula C13H10IN3O2 and a molecular weight of 367.15 g/mol. Its IUPAC name is [[amino(pyridin-4-yl)methylidene]amino] 2-iodobenzoate.

Molecular Properties

Compound Name[[amino(pyridin-4-yl)methylidene]amino] 2-iodobenzoate
PubChem CID2273282
Molecular FormulaC13H10IN3O2
Molecular Weight367.15 g/mol
Exact Mass366.98
IUPAC Name[[amino(pyridin-4-yl)methylidene]amino] 2-iodobenzoate
SMILESNC(=NOC(=O)c1ccccc1I)c1ccncc1
InChIInChI=1S/C13H10IN3O2/c14-11-4-2-1-3-10(11)13(18)19-17-12(15)9-5-7-16-8-6-9/h1-8H,(H2,15,17)
InChIKeyXUBZDSYOJSYGAL-UHFFFAOYSA-N
XLogP2.16
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 52.16
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': 'iodine', '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

[(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate
CID 5349014
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795681
[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate
CID 5349034
[[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate
CID 4574737
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
[[amino(pyridin-4-yl)methylidene]amino] 3,4-dimethoxybenzoate
CID 3146337
[(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate
CID 17365757
[[amino(pyridin-4-yl)methylidene]amino] 3-nitrobenzoate
CID 4543476
[[amino(pyridin-3-yl)methylidene]amino] 2-methoxybenzoate
CID 4206330
[[phenyl(pyridin-4-yl)methylidene]amino] benzoate
CID 3506400
[4-(2-iodobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 108534189

Frequently Asked Questions

What is the IUPAC name of [[amino(pyridin-4-yl)methylidene]amino] 2-iodobenzoate?
The IUPAC name of [[amino(pyridin-4-yl)methylidene]amino] 2-iodobenzoate (CID 2273282) is [[amino(pyridin-4-yl)methylidene]amino] 2-iodobenzoate.
What is the SMILES notation for [[amino(pyridin-4-yl)methylidene]amino] 2-iodobenzoate?
The canonical SMILES for [[amino(pyridin-4-yl)methylidene]amino] 2-iodobenzoate is NC(=NOC(=O)c1ccccc1I)c1ccncc1.
What is the InChIKey of [[amino(pyridin-4-yl)methylidene]amino] 2-iodobenzoate?
The InChIKey is XUBZDSYOJSYGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10IN3O2/c14-11-4-2-1-3-10(11)13(18)19-17-12(15)9-5-7-16-8-6-9/h1-8H,(H2,15,17).
What are the key properties of [[amino(pyridin-4-yl)methylidene]amino] 2-iodobenzoate?
[[amino(pyridin-4-yl)methylidene]amino] 2-iodobenzoate has a molecular weight of 367.15 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino(pyridin-4-yl)methylidene]amino] 2-iodobenzoate is sourced from PubChem (CID 2273282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).