4,5-diamino-3,6-dibromobenzene-1,2-dicarbonitrile

C8H4Br2N4 — CID 121374097

IUPAC4,5-diamino-3,6-dibromobenzene-1,2-dicarbonitrile
SMILESN#Cc1c(Br)c(N)c(N)c(Br)c1C#N
InChIInChI=1S/C8H4Br2N4/c9-5-3(1-11)4(2-12)6(10)8(14)7(5)13/h13-14H2
InChIKeyFKUSUCFFYISLOF-UHFFFAOYSA-N
MW315.96 g/mol
LogP2.12
Rot. Bonds

About 4,5-diamino-3,6-dibromobenzene-1,2-dicarbonitrile

4,5-diamino-3,6-dibromobenzene-1,2-dicarbonitrile (PubChem CID 121374097) has the molecular formula C8H4Br2N4 and a molecular weight of 315.96 g/mol. Its IUPAC name is 4,5-diamino-3,6-dibromobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-diamino-3,6-dibromobenzene-1,2-dicarbonitrile
PubChem CID121374097
Molecular FormulaC8H4Br2N4
Molecular Weight315.96 g/mol
Exact Mass313.88
IUPAC Name4,5-diamino-3,6-dibromobenzene-1,2-dicarbonitrile
SMILESN#Cc1c(Br)c(N)c(N)c(Br)c1C#N
InChIInChI=1S/C8H4Br2N4/c9-5-3(1-11)4(2-12)6(10)8(14)7(5)13/h13-14H2
InChIKeyFKUSUCFFYISLOF-UHFFFAOYSA-N
XLogP2.12
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.96
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-bromo-4,6-difluorobenzonitrile
CID 102742071
2-amino-3-bromoazulene-1-carbonitrile
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2-amino-5-bromo-1H-pyrrole-3,4-dicarbonitrile
CID 610978
4,7-dibromo-2,1,3-benzoselenadiazole-5,6-dicarbonitrile
CID 142291628
2-amino-6-bromo-3-sulfanylbenzonitrile
CID 91874781
2-amino-3-bromo-6-iodobenzonitrile
CID 82014648
2-amino-3,4-dioxocyclobutene-1-carbonitrile
CID 142659151
2-amino-6-bromo-3-methoxybenzonitrile
CID 82013372
2,5-dibromothiophene-3,4-dicarbonitrile
CID 59523037
6-amino-3-bromo-4-fluoro-2-methylbenzonitrile
CID 54107179
2-amino-3-bromo-6-chloro-5-methylbenzonitrile
CID 104724529
2-amino-3-bromo-6-(trifluoromethyl)benzonitrile
CID 122237339

Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-3,6-dibromobenzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-diamino-3,6-dibromobenzene-1,2-dicarbonitrile (CID 121374097) is 4,5-diamino-3,6-dibromobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-diamino-3,6-dibromobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-diamino-3,6-dibromobenzene-1,2-dicarbonitrile is N#Cc1c(Br)c(N)c(N)c(Br)c1C#N.
What is the InChIKey of 4,5-diamino-3,6-dibromobenzene-1,2-dicarbonitrile?
The InChIKey is FKUSUCFFYISLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Br2N4/c9-5-3(1-11)4(2-12)6(10)8(14)7(5)13/h13-14H2.
What are the key properties of 4,5-diamino-3,6-dibromobenzene-1,2-dicarbonitrile?
4,5-diamino-3,6-dibromobenzene-1,2-dicarbonitrile has a molecular weight of 315.96 g/mol, XLogP of 2.12, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-3,6-dibromobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 121374097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).