3-[(2E)-2-[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]hydrazinyl]propanenitrile

C18H16BrN5 — CID 6520359

IUPAC3-[(2E)-2-[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]hydrazinyl]propanenitrile
SMILESN#CCCN/N=C(\Cc1nc2ccccc2[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrN5/c19-14-8-6-13(7-9-14)17(24-21-11-3-10-20)12-18-22-15-4-1-2-5-16(15)23-18/h1-2,4-9,21H,3,11-12H2,(H,22,23)/b24-17+
InChIKeyWTFWFBHRFSIZLU-JJIBRWJFSA-N
MW382.27 g/mol
LogP3.78
Rot. Bonds6

About 3-[(2E)-2-[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]hydrazinyl]propanenitrile

3-[(2E)-2-[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]hydrazinyl]propanenitrile (PubChem CID 6520359) has the molecular formula C18H16BrN5 and a molecular weight of 382.27 g/mol. Its IUPAC name is 3-[(2E)-2-[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]hydrazinyl]propanenitrile.

Molecular Properties

Compound Name3-[(2E)-2-[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]hydrazinyl]propanenitrile
PubChem CID6520359
Molecular FormulaC18H16BrN5
Molecular Weight382.27 g/mol
Exact Mass381.06
IUPAC Name3-[(2E)-2-[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]hydrazinyl]propanenitrile
SMILESN#CCCN/N=C(\Cc1nc2ccccc2[nH]1)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrN5/c19-14-8-6-13(7-9-14)17(24-21-11-3-10-20)12-18-22-15-4-1-2-5-16(15)23-18/h1-2,4-9,21H,3,11-12H2,(H,22,23)/b24-17+
InChIKeyWTFWFBHRFSIZLU-JJIBRWJFSA-N
XLogP3.78
TPSA76.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.27
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]hydrazinyl]propanenitrile?
The IUPAC name of 3-[(2E)-2-[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]hydrazinyl]propanenitrile (CID 6520359) is 3-[(2E)-2-[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]hydrazinyl]propanenitrile.
What is the SMILES notation for 3-[(2E)-2-[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]hydrazinyl]propanenitrile?
The canonical SMILES for 3-[(2E)-2-[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]hydrazinyl]propanenitrile is N#CCCN/N=C(\Cc1nc2ccccc2[nH]1)c1ccc(Br)cc1.
What is the InChIKey of 3-[(2E)-2-[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]hydrazinyl]propanenitrile?
The InChIKey is WTFWFBHRFSIZLU-JJIBRWJFSA-N. The full InChI is InChI=1S/C18H16BrN5/c19-14-8-6-13(7-9-14)17(24-21-11-3-10-20)12-18-22-15-4-1-2-5-16(15)23-18/h1-2,4-9,21H,3,11-12H2,(H,22,23)/b24-17+.
What are the key properties of 3-[(2E)-2-[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]hydrazinyl]propanenitrile?
3-[(2E)-2-[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]hydrazinyl]propanenitrile has a molecular weight of 382.27 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[2-(1H-benzimidazol-2-yl)-1-(4-bromophenyl)ethylidene]hydrazinyl]propanenitrile is sourced from PubChem (CID 6520359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).