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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Related Compounds

4-(imidazol-1-ylmethyl)-2-(4-phenylbutoxy)benzonitrile;hydrochloride
CID 70246972
2-fluoro-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-naphthalen-2-yloxybenzonitrile;hydrochloride
CID 160745786
2-(2-chloro-4-methoxyphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-phenoxybenzonitrile;4-(imidazol-1-ylmethyl)-2-(2-phenylphenoxy)benzonitrile
CID 159907862
2-(2-acetylphenoxy)-4-(imidazol-1-ylmethyl)benzonitrile;4-(imidazol-1-ylmethyl)-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 160758157
4-(imidazol-1-ylmethyl)-2-(2-methoxy-4-prop-1-enylphenoxy)benzonitrile;4-(imidazol-1-ylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)benzonitrile
CID 158622126
2-[3-[(3S)-3-ethyl-1-methyl-2-oxoazepan-3-yl]phenoxy]-4-(imidazol-1-ylmethyl)benzonitrile
CID 10862882
5-[2-[4-(imidazol-1-ylmethyl)-2-methylphenyl]ethynyl]-2-propan-2-yloxybenzonitrile
CID 57331754
4-[[4-(imidazol-1-ylmethyl)phenyl]methylamino]-2-(trifluoromethyl)benzonitrile
CID 133359179
1-benzylimidazole;chloro hypochlorite;selane
CID 175250503
4-(imidazol-1-ylmethyl)-2-(1-methyl-2-oxoazocan-3-yl)benzonitrile
CID 11623957
2-(5-chloro-2-iodophenoxy)benzonitrile
CID 142659292
2-(2-iodophenoxy)-5-nitrobenzonitrile
CID 47280369

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).