(E)-3-(3-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C17H12BrN3 — CID 5287091

IUPAC(E)-3-(3-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C/c3cccc(Br)c3)[nH]c2c1
InChIInChI=1S/C17H12BrN3/c1-11-5-6-15-16(7-11)21-17(20-15)13(10-19)8-12-3-2-4-14(18)9-12/h2-9H,1H3,(H,20,21)/b13-8+
InChIKeyRSDYOMOMXMUPLV-MDWZMJQESA-N
MW338.21 g/mol
LogP4.70
Rot. Bonds2

About (E)-3-(3-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(E)-3-(3-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 5287091) has the molecular formula C17H12BrN3 and a molecular weight of 338.21 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID5287091
Molecular FormulaC17H12BrN3
Molecular Weight338.21 g/mol
Exact Mass337.02
IUPAC Name(E)-3-(3-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C/c3cccc(Br)c3)[nH]c2c1
InChIInChI=1S/C17H12BrN3/c1-11-5-6-15-16(7-11)21-17(20-15)13(10-19)8-12-3-2-4-14(18)9-12/h2-9H,1H3,(H,20,21)/b13-8+
InChIKeyRSDYOMOMXMUPLV-MDWZMJQESA-N
XLogP4.70
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 5287091) is (E)-3-(3-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(/C(C#N)=C/c3cccc(Br)c3)[nH]c2c1.
What is the InChIKey of (E)-3-(3-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is RSDYOMOMXMUPLV-MDWZMJQESA-N. The full InChI is InChI=1S/C17H12BrN3/c1-11-5-6-15-16(7-11)21-17(20-15)13(10-19)8-12-3-2-4-14(18)9-12/h2-9H,1H3,(H,20,21)/b13-8+.
What are the key properties of (E)-3-(3-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
(E)-3-(3-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 338.21 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5287091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).