2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile

C16H10IN3O — CID 5091860

IUPAC2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile
SMILESN#CC(=C(O)c1ccc(I)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H10IN3O/c17-11-7-5-10(6-8-11)15(21)12(9-18)16-19-13-3-1-2-4-14(13)20-16/h1-8,21H,(H,19,20)
InChIKeyFBEUJVWGNXJJEJ-UHFFFAOYSA-N
MW387.18 g/mol
LogP4.12
Rot. Bonds2

About 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile (PubChem CID 5091860) has the molecular formula C16H10IN3O and a molecular weight of 387.18 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile
PubChem CID5091860
Molecular FormulaC16H10IN3O
Molecular Weight387.18 g/mol
Exact Mass386.99
IUPAC Name2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile
SMILESN#CC(=C(O)c1ccc(I)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C16H10IN3O/c17-11-7-5-10(6-8-11)15(21)12(9-18)16-19-13-3-1-2-4-14(13)20-16/h1-8,21H,(H,19,20)
InChIKeyFBEUJVWGNXJJEJ-UHFFFAOYSA-N
XLogP4.12
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxyphenyl)-3-hydroxyprop-2-enenitrile
CID 135498814
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-piperidin-1-ylsulfonylphenyl)prop-2-enenitrile
CID 135458298
4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 3264487
4-[2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]-N,N-dipropylbenzenesulfonamide
CID 3518334
(Z)-2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(2-phenylquinolin-4-yl)prop-2-enenitrile
CID 135498903
(Z)-2-(1H-benzimidazol-2-yl)-3-[2-(4-chlorobenzoyl)phenyl]-3-hydroxyprop-2-enenitrile
CID 135562918
potassium (E)-1-anilino-2-(1H-benzimidazol-2-yl)-2-cyanoethenethiolate
CID 10871244
(4Z)-5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 135751947
5-(1H-benzimidazol-2-yl)-5-cyano-4-hydroxypenta-2,4-dienoic acid
CID 5154188
3-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyano-1-hydroxyethenyl]pyridine-2-carboxylic acid
CID 136711527
(Z)-4-(azepan-1-ium-1-yl)-2-(1H-benzimidazol-2-yl)-3-hydroxybut-2-enenitrile
CID 135830761
(Z)-2-(1H-benzimidazol-2-yl)-4-(4-bromophenyl)-3-hydroxybut-2-enenitrile
CID 135562919

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile (CID 5091860) is 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile is N#CC(=C(O)c1ccc(I)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile?
The InChIKey is FBEUJVWGNXJJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10IN3O/c17-11-7-5-10(6-8-11)15(21)12(9-18)16-19-13-3-1-2-4-14(13)20-16/h1-8,21H,(H,19,20).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-hydroxy-3-(4-iodophenyl)prop-2-enenitrile has a molecular weight of 387.18 g/mol, XLogP of 4.12, 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-hydroxy-3-(4-iodophenyl)prop-2-enenitrile is sourced from PubChem (CID 5091860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).