2-bromobenzene-1,3,5-tricarbonitrile

C9H2BrN3 — CID 12575939

IUPAC2-bromobenzene-1,3,5-tricarbonitrile
SMILESN#Cc1cc(C#N)c(Br)c(C#N)c1
InChIInChI=1S/C9H2BrN3/c10-9-7(4-12)1-6(3-11)2-8(9)5-13/h1-2H
InChIKeyYGFVWIQIZSXGMH-UHFFFAOYSA-N
MW232.04 g/mol
LogP2.06
Rot. Bonds

About 2-bromobenzene-1,3,5-tricarbonitrile

2-bromobenzene-1,3,5-tricarbonitrile (PubChem CID 12575939) has the molecular formula C9H2BrN3 and a molecular weight of 232.04 g/mol. Its IUPAC name is 2-bromobenzene-1,3,5-tricarbonitrile.

Molecular Properties

Compound Name2-bromobenzene-1,3,5-tricarbonitrile
PubChem CID12575939
Molecular FormulaC9H2BrN3
Molecular Weight232.04 g/mol
Exact Mass230.94
IUPAC Name2-bromobenzene-1,3,5-tricarbonitrile
SMILESN#Cc1cc(C#N)c(Br)c(C#N)c1
InChIInChI=1S/C9H2BrN3/c10-9-7(4-12)1-6(3-11)2-8(9)5-13/h1-2H
InChIKeyYGFVWIQIZSXGMH-UHFFFAOYSA-N
XLogP2.06
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.04
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-sulfanylbenzene-1,3,5-tricarbonitrile
CID 14795337
2-[(2,4,6-tricyanophenyl)disulfanyl]benzene-1,3,5-tricarbonitrile
CID 22351674
sodium 2-sulfanylbenzene-1,3,5-tricarbonitrile
CID 22351751
6-methylbenzene-1,2,4-tricarbonitrile
CID 101082761
3,4-dibromo-5-chlorobenzonitrile
CID 169336449
benzene-1,2,4,5-tetracarbonitrile
CID 12838
5-chloro-4-methylbenzene-1,3-dicarbonitrile
CID 90227177
2,4,5-tribromobenzonitrile
CID 119003034
5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 71371462
2-bromo-5-chloro-3-fluorobenzonitrile
CID 131622399
2-bromo-3-fluoro-5-iodobenzonitrile
CID 171033099
2-prop-2-enylbenzene-1,3,5-tricarbonitrile
CID 91802152

Frequently Asked Questions

What is the IUPAC name of 2-bromobenzene-1,3,5-tricarbonitrile?
The IUPAC name of 2-bromobenzene-1,3,5-tricarbonitrile (CID 12575939) is 2-bromobenzene-1,3,5-tricarbonitrile.
What is the SMILES notation for 2-bromobenzene-1,3,5-tricarbonitrile?
The canonical SMILES for 2-bromobenzene-1,3,5-tricarbonitrile is N#Cc1cc(C#N)c(Br)c(C#N)c1.
What is the InChIKey of 2-bromobenzene-1,3,5-tricarbonitrile?
The InChIKey is YGFVWIQIZSXGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H2BrN3/c10-9-7(4-12)1-6(3-11)2-8(9)5-13/h1-2H.
What are the key properties of 2-bromobenzene-1,3,5-tricarbonitrile?
2-bromobenzene-1,3,5-tricarbonitrile has a molecular weight of 232.04 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromobenzene-1,3,5-tricarbonitrile is sourced from PubChem (CID 12575939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).