5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

C18H10Br2IN3O3 — CID 126022755

IUPAC5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESN#CCOc1ccc(Br)cc1/C=N\NC(=O)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C18H10Br2IN3O3/c19-12-1-2-15(26-4-3-22)11(6-12)9-23-24-18(25)16-7-10-5-13(20)8-14(21)17(10)27-16/h1-2,5-9H,4H2,(H,24,25)/b23-9-
InChIKeyUUUMQKHGMDKGIR-AQHIEDMUSA-N
MW603.01 g/mol
LogP5.23
Rot. Bonds5

About 5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide

5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (PubChem CID 126022755) has the molecular formula C18H10Br2IN3O3 and a molecular weight of 603.01 g/mol. Its IUPAC name is 5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
PubChem CID126022755
Molecular FormulaC18H10Br2IN3O3
Molecular Weight603.01 g/mol
Exact Mass600.81
IUPAC Name5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
SMILESN#CCOc1ccc(Br)cc1/C=N\NC(=O)c1cc2cc(Br)cc(I)c2o1
InChIInChI=1S/C18H10Br2IN3O3/c19-12-1-2-15(26-4-3-22)11(6-12)9-23-24-18(25)16-7-10-5-13(20)8-14(21)17(10)27-16/h1-2,5-9H,4H2,(H,24,25)/b23-9-
InChIKeyUUUMQKHGMDKGIR-AQHIEDMUSA-N
XLogP5.23
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.01
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-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

5,7-dibromo-N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376210
5,7-dibromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126381031
5,7-dibromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376071
5-bromo-N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126019339
5-bromo-N-[(Z)-[2-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126018488
2-[4-[(Z)-[(5-bromo-7-iodo-1-benzofuran-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126015288
5-bromo-N-[(Z)-(4-hydroxy-3,5-diiodophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 137023051
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 137173040
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 137173741
5-bromo-N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126015663
2-[4-bromo-2-[(Z)-[(4-bromophenyl)hydrazinylidene]methyl]phenoxy]acetonitrile
CID 51427306
N-[(E)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-5-[[4-(2,5-dimethylpyrrol-1-yl)phenoxy]methyl]furan-2-carboxamide
CID 126406392

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide (CID 126022755) is 5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is N#CCOc1ccc(Br)cc1/C=N\NC(=O)c1cc2cc(Br)cc(I)c2o1.
What is the InChIKey of 5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
The InChIKey is UUUMQKHGMDKGIR-AQHIEDMUSA-N. The full InChI is InChI=1S/C18H10Br2IN3O3/c19-12-1-2-15(26-4-3-22)11(6-12)9-23-24-18(25)16-7-10-5-13(20)8-14(21)17(10)27-16/h1-2,5-9H,4H2,(H,24,25)/b23-9-.
What are the key properties of 5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide?
5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide has a molecular weight of 603.01 g/mol, XLogP of 5.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(Z)-[5-bromo-2-(cyanomethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126022755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).