N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-iodobenzamide

C16H14IN3O4 — CID 136611990

IUPACN-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-iodobenzamide
SMILESO=C(CNC(=O)c1ccccc1I)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C16H14IN3O4/c17-13-4-2-1-3-12(13)16(24)18-9-15(23)20-19-8-10-5-6-11(21)7-14(10)22/h1-8,21-22H,9H2,(H,18,24)(H,20,23)/b19-8+
InChIKeyDRJCOMZYMSVIND-UFWORHAWSA-N
MW439.21 g/mol
LogP1.58
Rot. Bonds5

About N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-iodobenzamide

N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-iodobenzamide (PubChem CID 136611990) has the molecular formula C16H14IN3O4 and a molecular weight of 439.21 g/mol. Its IUPAC name is N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-iodobenzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-iodobenzamide
PubChem CID136611990
Molecular FormulaC16H14IN3O4
Molecular Weight439.21 g/mol
Exact Mass439.00
IUPAC NameN-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-iodobenzamide
SMILESO=C(CNC(=O)c1ccccc1I)N/N=C/c1ccc(O)cc1O
InChIInChI=1S/C16H14IN3O4/c17-13-4-2-1-3-12(13)16(24)18-9-15(23)20-19-8-10-5-6-11(21)7-14(10)22/h1-8,21-22H,9H2,(H,18,24)(H,20,23)/b19-8+
InChIKeyDRJCOMZYMSVIND-UFWORHAWSA-N
XLogP1.58
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.21
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-iodobenzamide?
The IUPAC name of N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-iodobenzamide (CID 136611990) is N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-iodobenzamide.
What is the SMILES notation for N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-iodobenzamide?
The canonical SMILES for N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-iodobenzamide is O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccc(O)cc1O.
What is the InChIKey of N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-iodobenzamide?
The InChIKey is DRJCOMZYMSVIND-UFWORHAWSA-N. The full InChI is InChI=1S/C16H14IN3O4/c17-13-4-2-1-3-12(13)16(24)18-9-15(23)20-19-8-10-5-6-11(21)7-14(10)22/h1-8,21-22H,9H2,(H,18,24)(H,20,23)/b19-8+.
What are the key properties of N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-iodobenzamide?
N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-iodobenzamide has a molecular weight of 439.21 g/mol, XLogP of 1.58, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-iodobenzamide is sourced from PubChem (CID 136611990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).