4-(imidazol-1-ylmethyl)-2-(2-iodophenoxy)benzonitrile

C17H12IN3O — CID 54491943

IUPAC4-(imidazol-1-ylmethyl)-2-(2-iodophenoxy)benzonitrile
SMILESN#Cc1ccc(Cn2ccnc2)cc1Oc1ccccc1I
InChIInChI=1S/C17H12IN3O/c18-15-3-1-2-4-16(15)22-17-9-13(5-6-14(17)10-19)11-21-8-7-20-12-21/h1-9,12H,11H2
InChIKeyXWIUGIWRFSEDMW-UHFFFAOYSA-N
MW401.21 g/mol
LogP4.20
Rot. Bonds4

About 4-(imidazol-1-ylmethyl)-2-(2-iodophenoxy)benzonitrile

4-(imidazol-1-ylmethyl)-2-(2-iodophenoxy)benzonitrile (PubChem CID 54491943) has the molecular formula C17H12IN3O and a molecular weight of 401.21 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-2-(2-iodophenoxy)benzonitrile.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-2-(2-iodophenoxy)benzonitrile
PubChem CID54491943
Molecular FormulaC17H12IN3O
Molecular Weight401.21 g/mol
Exact Mass401.00
IUPAC Name4-(imidazol-1-ylmethyl)-2-(2-iodophenoxy)benzonitrile
SMILESN#Cc1ccc(Cn2ccnc2)cc1Oc1ccccc1I
InChIInChI=1S/C17H12IN3O/c18-15-3-1-2-4-16(15)22-17-9-13(5-6-14(17)10-19)11-21-8-7-20-12-21/h1-9,12H,11H2
InChIKeyXWIUGIWRFSEDMW-UHFFFAOYSA-N
XLogP4.20
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)-2-(2-iodophenoxy)benzonitrile?
The IUPAC name of 4-(imidazol-1-ylmethyl)-2-(2-iodophenoxy)benzonitrile (CID 54491943) is 4-(imidazol-1-ylmethyl)-2-(2-iodophenoxy)benzonitrile.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-2-(2-iodophenoxy)benzonitrile?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-2-(2-iodophenoxy)benzonitrile is N#Cc1ccc(Cn2ccnc2)cc1Oc1ccccc1I.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-2-(2-iodophenoxy)benzonitrile?
The InChIKey is XWIUGIWRFSEDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12IN3O/c18-15-3-1-2-4-16(15)22-17-9-13(5-6-14(17)10-19)11-21-8-7-20-12-21/h1-9,12H,11H2.
What are the key properties of 4-(imidazol-1-ylmethyl)-2-(2-iodophenoxy)benzonitrile?
4-(imidazol-1-ylmethyl)-2-(2-iodophenoxy)benzonitrile has a molecular weight of 401.21 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)-2-(2-iodophenoxy)benzonitrile is sourced from PubChem (CID 54491943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).