5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide

C16H9ClIN3O5 — CID 137047412

IUPAC5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])cc(I)c1O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C16H9ClIN3O5/c17-10-1-2-13-8(3-10)5-14(26-13)16(23)20-19-7-9-4-11(21(24)25)6-12(18)15(9)22/h1-7,22H,(H,20,23)/b19-7+
InChIKeyWHFJDPVZNNVHGQ-FBCYGCLPSA-N
MW485.62 g/mol
LogP4.07
Rot. Bonds4

About 5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide

5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 137047412) has the molecular formula C16H9ClIN3O5 and a molecular weight of 485.62 g/mol. Its IUPAC name is 5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID137047412
Molecular FormulaC16H9ClIN3O5
Molecular Weight485.62 g/mol
Exact Mass484.93
IUPAC Name5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C/c1cc([N+](=O)[O-])cc(I)c1O)c1cc2cc(Cl)ccc2o1
InChIInChI=1S/C16H9ClIN3O5/c17-10-1-2-13-8(3-10)5-14(26-13)16(23)20-19-7-9-4-11(21(24)25)6-12(18)15(9)22/h1-7,22H,(H,20,23)/b19-7+
InChIKeyWHFJDPVZNNVHGQ-FBCYGCLPSA-N
XLogP4.07
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.62
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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'}

Analyze 5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126022068
5-chloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126022966
5-chloro-N-[(E)-(5-iodofuran-2-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126028421
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137173741
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-5-ethoxy-1-benzofuran-2-carboxamide
CID 137131283
5-bromo-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137162209
N-[(E)-[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-5-chloro-1-benzofuran-2-carboxamide
CID 126024958
5-chloro-N-(4-nitrophenyl)-1-benzofuran-2-carboxamide
CID 18876031
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137138898
N-[(Z)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 137155911
5-chloro-N-[(E)-(5-iodo-2,3-dimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 126028731
N-[(E)-benzylideneamino]-5-nitro-1-benzofuran-2-carboxamide
CID 121005396

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 137047412) is 5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C/c1cc([N+](=O)[O-])cc(I)c1O)c1cc2cc(Cl)ccc2o1.
What is the InChIKey of 5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is WHFJDPVZNNVHGQ-FBCYGCLPSA-N. The full InChI is InChI=1S/C16H9ClIN3O5/c17-10-1-2-13-8(3-10)5-14(26-13)16(23)20-19-7-9-4-11(21(24)25)6-12(18)15(9)22/h1-7,22H,(H,20,23)/b19-7+.
What are the key properties of 5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 485.62 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(E)-(2-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 137047412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).