2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetonitrile

C16H12IN3O2 — CID 168555061

IUPAC2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetonitrile
SMILESCOc1cc(-c2nc3ccccc3[nH]2)cc(I)c1OCC#N
InChIInChI=1S/C16H12IN3O2/c1-21-14-9-10(8-11(17)15(14)22-7-6-18)16-19-12-4-2-3-5-13(12)20-16/h2-5,8-9H,7H2,1H3,(H,19,20)
InChIKeyBCGMWSDGEYXRSI-UHFFFAOYSA-N
MW405.20 g/mol
LogP3.75
Rot. Bonds4

About 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetonitrile

2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetonitrile (PubChem CID 168555061) has the molecular formula C16H12IN3O2 and a molecular weight of 405.20 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetonitrile
PubChem CID168555061
Molecular FormulaC16H12IN3O2
Molecular Weight405.20 g/mol
Exact Mass405.00
IUPAC Name2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetonitrile
SMILESCOc1cc(-c2nc3ccccc3[nH]2)cc(I)c1OCC#N
InChIInChI=1S/C16H12IN3O2/c1-21-14-9-10(8-11(17)15(14)22-7-6-18)16-19-12-4-2-3-5-13(12)20-16/h2-5,8-9H,7H2,1H3,(H,19,20)
InChIKeyBCGMWSDGEYXRSI-UHFFFAOYSA-N
XLogP3.75
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetate
CID 168555138
4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenol
CID 136663190
2-(3-ethoxy-5-iodo-4-propoxyphenyl)-1H-benzimidazole
CID 168555067
2-(3,5-dimethoxy-4-phenylmethoxyphenyl)-1H-benzimidazole
CID 110535118
2-(3-fluoro-4,5-dimethoxyphenyl)-1H-benzimidazole
CID 168555207
2-(4-ethoxy-3-iodo-5-methoxyphenyl)-3H-quinazolin-4-one
CID 168552547
2-(3-bromo-4-hexoxy-5-methoxyphenyl)-1H-benzimidazole
CID 19224134
methyl 2-[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenoxy]acetate
CID 168555121
2-[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenoxy]acetamide
CID 168555021
2-(4-methoxy-3-propoxyphenyl)-1H-benzimidazole
CID 110539403
[4-(1H-benzimidazol-2-yl)-2-bromo-6-methoxyphenyl] acetate
CID 168554773
2-(5-bromo-2-iodo-4-methoxyphenyl)-1H-benzimidazole
CID 168555811

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetonitrile?
The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetonitrile (CID 168555061) is 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetonitrile?
The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetonitrile is COc1cc(-c2nc3ccccc3[nH]2)cc(I)c1OCC#N.
What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetonitrile?
The InChIKey is BCGMWSDGEYXRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12IN3O2/c1-21-14-9-10(8-11(17)15(14)22-7-6-18)16-19-12-4-2-3-5-13(12)20-16/h2-5,8-9H,7H2,1H3,(H,19,20).
What are the key properties of 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetonitrile?
2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetonitrile has a molecular weight of 405.20 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-benzimidazol-2-yl)-2-iodo-6-methoxyphenoxy]acetonitrile is sourced from PubChem (CID 168555061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).