[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate

C13H10IN3O2 — CID 5349034

IUPAC[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate
SMILESN/C(=N\OC(=O)c1cccc(I)c1)c1ccncc1
InChIInChI=1S/C13H10IN3O2/c14-11-3-1-2-10(8-11)13(18)19-17-12(15)9-4-6-16-7-5-9/h1-8H,(H2,15,17)
InChIKeySOWKTIRLXOJJSO-UHFFFAOYSA-N
MW367.15 g/mol
LogP2.16
Rot. Bonds3

About [(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate

[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate (PubChem CID 5349034) has the molecular formula C13H10IN3O2 and a molecular weight of 367.15 g/mol. Its IUPAC name is [(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate.

Molecular Properties

Compound Name[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate
PubChem CID5349034
Molecular FormulaC13H10IN3O2
Molecular Weight367.15 g/mol
Exact Mass366.98
IUPAC Name[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate
SMILESN/C(=N\OC(=O)c1cccc(I)c1)c1ccncc1
InChIInChI=1S/C13H10IN3O2/c14-11-3-1-2-10(8-11)13(18)19-17-12(15)9-4-6-16-7-5-9/h1-8H,(H2,15,17)
InChIKeySOWKTIRLXOJJSO-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

2-(Pyridin-3-yl)benzoic acid
CID 2760505
3-(Pyridin-3-yl)benzoic acid
CID 2795575
4-Pyridin-3-yl-benzoic acid
CID 1515244
3-[(Pyridin-3-ylmethyl)-amino]-benzoic acid
CID 935607
3-Phenyl-4-(3-pyridylmethylene)isoxazol-5-one
CID 2171879
4-(2-Pyridyl)Benzoic Acid
CID 821692
3-(Pyridin-4-yl)benzoic acid
CID 2795562
2-(Pyridin-4-yl)benzoic acid
CID 12130775
N'-[(naphthalen-1-ylcarbonyl)oxy]pyridine-2-carboximidamide
CID 9600644
N'-{[(3-fluorophenyl)carbonyl]oxy}pyridine-2-carboximidamide
CID 9628343
1-(4-Methoxycarbonyl-benzyl)-pyridinium
CID 23724200
3-[(Pyridin-4-ylmethyl)-amino]-benzoic acid
CID 935190

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate?
The IUPAC name of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate (CID 5349034) is [(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate.
What is the SMILES notation for [(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate?
The canonical SMILES for [(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate is N/C(=N\OC(=O)c1cccc(I)c1)c1ccncc1.
What is the InChIKey of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate?
The InChIKey is SOWKTIRLXOJJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10IN3O2/c14-11-3-1-2-10(8-11)13(18)19-17-12(15)9-4-6-16-7-5-9/h1-8H,(H2,15,17).
What are the key properties of [(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate?
[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-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 [(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate is sourced from PubChem (CID 5349034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).