[[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate

C16H15IN2O2 — CID 2978228

IUPAC[[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)ON=C(N)c2ccc(I)cc2)c(C)c1
InChIInChI=1S/C16H15IN2O2/c1-10-3-8-14(11(2)9-10)16(20)21-19-15(18)12-4-6-13(17)7-5-12/h3-9H,1-2H3,(H2,18,19)
InChIKeyHGHICFFSGLVFGF-UHFFFAOYSA-N
MW394.21 g/mol
LogP3.39
Rot. Bonds3

About [[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate

[[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate (PubChem CID 2978228) has the molecular formula C16H15IN2O2 and a molecular weight of 394.21 g/mol. Its IUPAC name is [[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate.

Molecular Properties

Compound Name[[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate
PubChem CID2978228
Molecular FormulaC16H15IN2O2
Molecular Weight394.21 g/mol
Exact Mass394.02
IUPAC Name[[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate
SMILESCc1ccc(C(=O)ON=C(N)c2ccc(I)cc2)c(C)c1
InChIInChI=1S/C16H15IN2O2/c1-10-3-8-14(11(2)9-10)16(20)21-19-15(18)12-4-6-13(17)7-5-12/h3-9H,1-2H3,(H2,18,19)
InChIKeyHGHICFFSGLVFGF-UHFFFAOYSA-N
XLogP3.39
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 53.39
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-(4-nitrophenyl)methylidene]amino] 2,4-dimethylbenzoate
CID 2952849
[(Z)-[amino-(4-methylphenyl)methylidene]amino] 2-iodobenzoate
CID 5349014
[[amino(phenyl)methylidene]amino] 2,5-dimethylbenzoate
CID 2952842
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate
CID 5349115
[[amino-(4-chlorophenyl)methylidene]amino] 4-iodobenzoate
CID 2890265
[[amino-(4-iodophenyl)methylidene]amino] naphthalene-2-carboxylate
CID 2229616
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 4-methylbenzoate
CID 5372333
[(Z)-[amino-(4-bromophenyl)methylidene]amino] 4-methylbenzoate
CID 5344837
[(E)-[amino-(4-methylphenyl)methylidene]amino] acetate
CID 11401281
[(E)-[amino-(4-methylphenyl)methylidene]amino] 2-methylsulfanylbenzoate
CID 8795625
[[amino-(4-methoxyphenyl)methylidene]amino] 2,4-dimethoxybenzoate
CID 3296382
1-(2,4-dimethylphenyl)-2-(4-iodophenoxy)ethanone
CID 60626805

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate?
The IUPAC name of [[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate (CID 2978228) is [[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate.
What is the SMILES notation for [[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate?
The canonical SMILES for [[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate is Cc1ccc(C(=O)ON=C(N)c2ccc(I)cc2)c(C)c1.
What is the InChIKey of [[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate?
The InChIKey is HGHICFFSGLVFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O2/c1-10-3-8-14(11(2)9-10)16(20)21-19-15(18)12-4-6-13(17)7-5-12/h3-9H,1-2H3,(H2,18,19).
What are the key properties of [[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate?
[[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate has a molecular weight of 394.21 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate is sourced from PubChem (CID 2978228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).