[[amino-(4-iodophenyl)methylidene]amino] naphthalene-2-carboxylate

C18H13IN2O2 — CID 2229616

IUPAC[[amino-(4-iodophenyl)methylidene]amino] naphthalene-2-carboxylate
SMILESNC(=NOC(=O)c1ccc2ccccc2c1)c1ccc(I)cc1
InChIInChI=1S/C18H13IN2O2/c19-16-9-7-13(8-10-16)17(20)21-23-18(22)15-6-5-12-3-1-2-4-14(12)11-15/h1-11H,(H2,20,21)
InChIKeyJJNGRBZPWQVNPY-UHFFFAOYSA-N
MW416.22 g/mol
LogP3.92
Rot. Bonds3

About [[amino-(4-iodophenyl)methylidene]amino] naphthalene-2-carboxylate

[[amino-(4-iodophenyl)methylidene]amino] naphthalene-2-carboxylate (PubChem CID 2229616) has the molecular formula C18H13IN2O2 and a molecular weight of 416.22 g/mol. Its IUPAC name is [[amino-(4-iodophenyl)methylidene]amino] naphthalene-2-carboxylate.

Molecular Properties

Compound Name[[amino-(4-iodophenyl)methylidene]amino] naphthalene-2-carboxylate
PubChem CID2229616
Molecular FormulaC18H13IN2O2
Molecular Weight416.22 g/mol
Exact Mass416.00
IUPAC Name[[amino-(4-iodophenyl)methylidene]amino] naphthalene-2-carboxylate
SMILESNC(=NOC(=O)c1ccc2ccccc2c1)c1ccc(I)cc1
InChIInChI=1S/C18H13IN2O2/c19-16-9-7-13(8-10-16)17(20)21-23-18(22)15-6-5-12-3-1-2-4-14(12)11-15/h1-11H,(H2,20,21)
InChIKeyJJNGRBZPWQVNPY-UHFFFAOYSA-N
XLogP3.92
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 53.92
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-chlorophenyl)methylidene]amino] naphthalene-2-carboxylate
CID 2903183
[(Z)-[amino-(4-methoxyphenyl)methylidene]amino] 4-iodobenzoate
CID 5349115
[[amino-(4-chlorophenyl)methylidene]amino] 4-iodobenzoate
CID 2890265
[[amino-[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylidene]amino] benzoate
CID 58767880
(1-phenylethylideneamino) naphthalene-2-carboxylate
CID 76708666
[(E)-[amino(phenyl)methylidene]amino] benzoate
CID 6149734
[[amino(phenyl)methylidene]amino] 4-methoxybenzoate
CID 2841874
[(E)-1-naphthalen-2-ylethylideneamino] benzoate
CID 18602824
[(Z)-[amino(pyridin-4-yl)methylidene]amino] 3-iodobenzoate
CID 5349034
[[amino-(4-iodophenyl)methylidene]amino] 2,4-dimethylbenzoate
CID 2978228
[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299
[[amino-(4-methoxyphenyl)methylidene]amino] 3-fluorobenzoate
CID 2876742

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-iodophenyl)methylidene]amino] naphthalene-2-carboxylate?
The IUPAC name of [[amino-(4-iodophenyl)methylidene]amino] naphthalene-2-carboxylate (CID 2229616) is [[amino-(4-iodophenyl)methylidene]amino] naphthalene-2-carboxylate.
What is the SMILES notation for [[amino-(4-iodophenyl)methylidene]amino] naphthalene-2-carboxylate?
The canonical SMILES for [[amino-(4-iodophenyl)methylidene]amino] naphthalene-2-carboxylate is NC(=NOC(=O)c1ccc2ccccc2c1)c1ccc(I)cc1.
What is the InChIKey of [[amino-(4-iodophenyl)methylidene]amino] naphthalene-2-carboxylate?
The InChIKey is JJNGRBZPWQVNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13IN2O2/c19-16-9-7-13(8-10-16)17(20)21-23-18(22)15-6-5-12-3-1-2-4-14(12)11-15/h1-11H,(H2,20,21).
What are the key properties of [[amino-(4-iodophenyl)methylidene]amino] naphthalene-2-carboxylate?
[[amino-(4-iodophenyl)methylidene]amino] naphthalene-2-carboxylate has a molecular weight of 416.22 g/mol, XLogP of 3.92, 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] naphthalene-2-carboxylate is sourced from PubChem (CID 2229616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).