2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile

C16H9BrIN3O — CID 4294017

IUPAC2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(Br)cc(I)c1O)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H9BrIN3O/c17-11-6-9(15(22)12(18)7-11)5-10(8-19)16-20-13-3-1-2-4-14(13)21-16/h1-7,22H,(H,20,21)
InChIKeyQTRAHBPJMZEBHV-UHFFFAOYSA-N
MW466.08 g/mol
LogP4.70
Rot. Bonds2

About 2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile (PubChem CID 4294017) has the molecular formula C16H9BrIN3O and a molecular weight of 466.08 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile
PubChem CID4294017
Molecular FormulaC16H9BrIN3O
Molecular Weight466.08 g/mol
Exact Mass464.90
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1cc(Br)cc(I)c1O)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H9BrIN3O/c17-11-6-9(15(22)12(18)7-11)5-10(8-19)16-20-13-3-1-2-4-14(13)21-16/h1-7,22H,(H,20,21)
InChIKeyQTRAHBPJMZEBHV-UHFFFAOYSA-N
XLogP4.70
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.08
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 5291027
(Z)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 92971882
(Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 18527079
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 135482391
2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid
CID 126053129
(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromothiophen-3-yl)prop-2-enenitrile
CID 25111454
2-(1H-benzimidazol-2-yl)-3-hydroxyprop-2-enenitrile
CID 903305
(Z)-2-(1H-benzimidazol-2-yl)-3-(2-hydroxy-5-nitrophenyl)prop-2-enenitrile
CID 135592261
2-(1H-benzimidazol-2-yl)-3-quinoxalin-6-ylprop-2-enenitrile
CID 4897168
(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-4-hydroxy-3-methoxy-2-nitrophenyl)prop-2-enenitrile
CID 135607303
4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]benzonitrile
CID 3149504
(E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 50871337

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile (CID 4294017) is 2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile is N#CC(=Cc1cc(Br)cc(I)c1O)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile?
The InChIKey is QTRAHBPJMZEBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrIN3O/c17-11-6-9(15(22)12(18)7-11)5-10(8-19)16-20-13-3-1-2-4-14(13)21-16/h1-7,22H,(H,20,21).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile has a molecular weight of 466.08 g/mol, XLogP of 4.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-hydroxy-3-iodophenyl)prop-2-enenitrile is sourced from PubChem (CID 4294017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).