4-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]benzonitrile

C16H10BrN3 — CID 142413102

IUPAC4-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2[nH]nc3ccc(Br)cc23)cc1
InChIInChI=1S/C16H10BrN3/c17-13-6-8-16-14(9-13)15(19-20-16)7-5-11-1-3-12(10-18)4-2-11/h1-9H,(H,19,20)/b7-5+
InChIKeyJBKVZIQAVIYGAH-FNORWQNLSA-N
MW324.18 g/mol
LogP4.37
Rot. Bonds2

About 4-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]benzonitrile

4-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]benzonitrile (PubChem CID 142413102) has the molecular formula C16H10BrN3 and a molecular weight of 324.18 g/mol. Its IUPAC name is 4-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]benzonitrile
PubChem CID142413102
Molecular FormulaC16H10BrN3
Molecular Weight324.18 g/mol
Exact Mass323.01
IUPAC Name4-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]benzonitrile
SMILESN#Cc1ccc(/C=C/c2[nH]nc3ccc(Br)cc23)cc1
InChIInChI=1S/C16H10BrN3/c17-13-6-8-16-14(9-13)15(19-20-16)7-5-11-1-3-12(10-18)4-2-11/h1-9H,(H,19,20)/b7-5+
InChIKeyJBKVZIQAVIYGAH-FNORWQNLSA-N
XLogP4.37
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]benzonitrile?
The IUPAC name of 4-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]benzonitrile (CID 142413102) is 4-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]benzonitrile.
What is the SMILES notation for 4-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]benzonitrile?
The canonical SMILES for 4-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]benzonitrile is N#Cc1ccc(/C=C/c2[nH]nc3ccc(Br)cc23)cc1.
What is the InChIKey of 4-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]benzonitrile?
The InChIKey is JBKVZIQAVIYGAH-FNORWQNLSA-N. The full InChI is InChI=1S/C16H10BrN3/c17-13-6-8-16-14(9-13)15(19-20-16)7-5-11-1-3-12(10-18)4-2-11/h1-9H,(H,19,20)/b7-5+.
What are the key properties of 4-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]benzonitrile?
4-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]benzonitrile has a molecular weight of 324.18 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5-bromo-2H-indazol-3-yl)ethenyl]benzonitrile is sourced from PubChem (CID 142413102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).