3-acetamido-N-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzamide

C16H13IN4O5 — CID 3990951

IUPAC3-acetamido-N-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzamide
SMILESCC(=O)Nc1cccc(C(=O)NN=Cc2cc(I)c(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H13IN4O5/c1-9(22)19-12-4-2-3-11(7-12)16(24)20-18-8-10-5-13(17)15(23)14(6-10)21(25)26/h2-8,23H,1H3,(H,19,22)(H,20,24)
InChIKeyMDYPHBIDBUHDSK-UHFFFAOYSA-N
MW468.21 g/mol
LogP2.63
Rot. Bonds5

About 3-acetamido-N-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzamide

3-acetamido-N-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzamide (PubChem CID 3990951) has the molecular formula C16H13IN4O5 and a molecular weight of 468.21 g/mol. Its IUPAC name is 3-acetamido-N-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-acetamido-N-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzamide
PubChem CID3990951
Molecular FormulaC16H13IN4O5
Molecular Weight468.21 g/mol
Exact Mass467.99
IUPAC Name3-acetamido-N-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzamide
SMILESCC(=O)Nc1cccc(C(=O)NN=Cc2cc(I)c(O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H13IN4O5/c1-9(22)19-12-4-2-3-11(7-12)16(24)20-18-8-10-5-13(17)15(23)14(6-10)21(25)26/h2-8,23H,1H3,(H,19,22)(H,20,24)
InChIKeyMDYPHBIDBUHDSK-UHFFFAOYSA-N
XLogP2.63
TPSA133.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.21
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-acetamido-N-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 3-acetamido-N-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzamide (CID 3990951) is 3-acetamido-N-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-acetamido-N-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 3-acetamido-N-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzamide is CC(=O)Nc1cccc(C(=O)NN=Cc2cc(I)c(O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-acetamido-N-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzamide?
The InChIKey is MDYPHBIDBUHDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13IN4O5/c1-9(22)19-12-4-2-3-11(7-12)16(24)20-18-8-10-5-13(17)15(23)14(6-10)21(25)26/h2-8,23H,1H3,(H,19,22)(H,20,24).
What are the key properties of 3-acetamido-N-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzamide?
3-acetamido-N-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzamide has a molecular weight of 468.21 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 3990951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).