3-(2,4-dichlorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C17H11Cl2N3O — CID 4523791

IUPAC3-(2,4-dichlorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(C(C#N)=C(O)c2ccc(Cl)cc2Cl)nc2ccccc21
InChIInChI=1S/C17H11Cl2N3O/c1-22-15-5-3-2-4-14(15)21-17(22)12(9-20)16(23)11-7-6-10(18)8-13(11)19/h2-8,23H,1H3
InChIKeyGXDJQJBGPYOEKU-UHFFFAOYSA-N
MW344.20 g/mol
LogP4.83
Rot. Bonds2

About 3-(2,4-dichlorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

3-(2,4-dichlorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 4523791) has the molecular formula C17H11Cl2N3O and a molecular weight of 344.20 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID4523791
Molecular FormulaC17H11Cl2N3O
Molecular Weight344.20 g/mol
Exact Mass343.03
IUPAC Name3-(2,4-dichlorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(C(C#N)=C(O)c2ccc(Cl)cc2Cl)nc2ccccc21
InChIInChI=1S/C17H11Cl2N3O/c1-22-15-5-3-2-4-14(15)21-17(22)12(9-20)16(23)11-7-6-10(18)8-13(11)19/h2-8,23H,1H3
InChIKeyGXDJQJBGPYOEKU-UHFFFAOYSA-N
XLogP4.83
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(2,4-dichlorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 4523791) is 3-(2,4-dichlorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2,4-dichlorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is Cn1c(C(C#N)=C(O)c2ccc(Cl)cc2Cl)nc2ccccc21.
What is the InChIKey of 3-(2,4-dichlorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is GXDJQJBGPYOEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N3O/c1-22-15-5-3-2-4-14(15)21-17(22)12(9-20)16(23)11-7-6-10(18)8-13(11)19/h2-8,23H,1H3.
What are the key properties of 3-(2,4-dichlorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
3-(2,4-dichlorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 344.20 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 4523791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).