[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate

C15H13IN2O3 — CID 5349115

IUPAC[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate
SMILESCOc1ccc(/C(N)=N/OC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C15H13IN2O3/c1-20-13-8-4-10(5-9-13)14(17)18-21-15(19)11-2-6-12(16)7-3-11/h2-9H,1H3,(H2,17,18)
InChIKeyDFFZEVDURIKCPP-UHFFFAOYSA-N
MW396.18 g/mol
LogP2.78
Rot. Bonds4

About [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate

[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate (PubChem CID 5349115) has the molecular formula C15H13IN2O3 and a molecular weight of 396.18 g/mol. Its IUPAC name is [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate.

Molecular Properties

Compound Name[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate
PubChem CID5349115
Molecular FormulaC15H13IN2O3
Molecular Weight396.18 g/mol
Exact Mass396.00
IUPAC Name[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate
SMILESCOc1ccc(/C(N)=N/OC(=O)c2ccc(I)cc2)cc1
InChIInChI=1S/C15H13IN2O3/c1-20-13-8-4-10(5-9-13)14(17)18-21-15(19)11-2-6-12(16)7-3-11/h2-9H,1H3,(H2,17,18)
InChIKeyDFFZEVDURIKCPP-UHFFFAOYSA-N
XLogP2.78
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 52.78
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

[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
[[amino(pyridin-1-ium-4-yl)methylidene]amino] 4-methoxybenzoate
CID 135432059
[[amino-(4-chlorophenyl)methylidene]amino] 4-iodobenzoate
CID 2890265
[[amino-(4-iodophenyl)methylidene]amino] naphthalene-2-carboxylate
CID 2229616
[(E)-[amino(methoxy)methylidene]amino] 4-methoxybenzoate
CID 10353566
[[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate
CID 2876742
2-[[amino-(4-methoxyphenyl)methylidene]amino]oxy-N-(4-iodophenyl)acetamide
CID 76889487
[[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
4-O-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 1-O-methyl butanedioate
CID 44543072

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate?
The IUPAC name of [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate (CID 5349115) is [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate.
What is the SMILES notation for [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate?
The canonical SMILES for [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate is COc1ccc(/C(N)=N/OC(=O)c2ccc(I)cc2)cc1.
What is the InChIKey of [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate?
The InChIKey is DFFZEVDURIKCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O3/c1-20-13-8-4-10(5-9-13)14(17)18-21-15(19)11-2-6-12(16)7-3-11/h2-9H,1H3,(H2,17,18).
What are the key properties of [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate?
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate has a molecular weight of 396.18 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate is sourced from PubChem (CID 5349115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).