[(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate

C15H13IN2O2 — CID 5349014

IUPAC[(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate
SMILESCc1ccc(/C(N)=N/OC(=O)c2ccccc2I)cc1
InChIInChI=1S/C15H13IN2O2/c1-10-6-8-11(9-7-10)14(17)18-20-15(19)12-4-2-3-5-13(12)16/h2-9H,1H3,(H2,17,18)
InChIKeyLUZCMXLSNMMZBW-UHFFFAOYSA-N
MW380.19 g/mol
LogP3.08
Rot. Bonds3

About [(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate

[(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate (PubChem CID 5349014) has the molecular formula C15H13IN2O2 and a molecular weight of 380.19 g/mol. Its IUPAC name is [(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate
PubChem CID5349014
Molecular FormulaC15H13IN2O2
Molecular Weight380.19 g/mol
Exact Mass380.00
IUPAC Name[(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate
SMILESCc1ccc(/C(N)=N/OC(=O)c2ccccc2I)cc1
InChIInChI=1S/C15H13IN2O2/c1-10-6-8-11(9-7-10)14(17)18-20-15(19)12-4-2-3-5-13(12)16/h2-9H,1H3,(H2,17,18)
InChIKeyLUZCMXLSNMMZBW-UHFFFAOYSA-N
XLogP3.08
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[[amino(pyridin-4-yl)methylidene]amino] 2-iodobenzoate
CID 2273282
[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795625
[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-ethylsulfanylbenzoate
CID 8795841
[[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate
CID 2978228
[[amino-(2-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 2876644
[[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate
CID 2952842
[(E)-[amino-(4-methylphenyl)methylidene]amino] acetate
CID 11401281
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
CID 5344837
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 5372333
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-iodobenzoate
CID 16521741
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 2-(4-methylbenzoyl)benzoate
CID 19294119
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate?
The IUPAC name of [(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate (CID 5349014) is [(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate.
What is the SMILES notation for [(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate?
The canonical SMILES for [(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate is Cc1ccc(/C(N)=N/OC(=O)c2ccccc2I)cc1.
What is the InChIKey of [(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate?
The InChIKey is LUZCMXLSNMMZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O2/c1-10-6-8-11(9-7-10)14(17)18-20-15(19)12-4-2-3-5-13(12)16/h2-9H,1H3,(H2,17,18).
What are the key properties of [(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate?
[(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate has a molecular weight of 380.19 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate is sourced from PubChem (CID 5349014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).