(E)-3-(2-bromophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

C17H12BrN3 — CID 6043245

IUPAC(E)-3-(2-bromophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C/c2ccccc2Br)nc2ccccc21
InChIInChI=1S/C17H12BrN3/c1-21-16-9-5-4-8-15(16)20-17(21)13(11-19)10-12-6-2-3-7-14(12)18/h2-10H,1H3/b13-10+
InChIKeyGUSBTSPBNPQXOC-JLHYYAGUSA-N
MW338.21 g/mol
LogP4.40
Rot. Bonds2

About (E)-3-(2-bromophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile

(E)-3-(2-bromophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (PubChem CID 6043245) has the molecular formula C17H12BrN3 and a molecular weight of 338.21 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
PubChem CID6043245
Molecular FormulaC17H12BrN3
Molecular Weight338.21 g/mol
Exact Mass337.02
IUPAC Name(E)-3-(2-bromophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
SMILESCn1c(/C(C#N)=C/c2ccccc2Br)nc2ccccc21
InChIInChI=1S/C17H12BrN3/c1-21-16-9-5-4-8-15(16)20-17(21)13(11-19)10-12-6-2-3-7-14(12)18/h2-10H,1H3/b13-10+
InChIKeyGUSBTSPBNPQXOC-JLHYYAGUSA-N
XLogP4.40
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-bromophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile (CID 6043245) is (E)-3-(2-bromophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-bromophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-bromophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is Cn1c(/C(C#N)=C/c2ccccc2Br)nc2ccccc21.
What is the InChIKey of (E)-3-(2-bromophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is GUSBTSPBNPQXOC-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H12BrN3/c1-21-16-9-5-4-8-15(16)20-17(21)13(11-19)10-12-6-2-3-7-14(12)18/h2-10H,1H3/b13-10+.
What are the key properties of (E)-3-(2-bromophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile?
(E)-3-(2-bromophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 338.21 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 6043245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).