2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile

C21H12BrN3O2 — CID 5344235

IUPAC2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)cc(-c2ccc3c(c2)OCO3)c(C#N)c1N
InChIInChI=1S/C21H12BrN3O2/c22-14-4-1-12(2-5-14)15-8-16(18(10-24)21(25)17(15)9-23)13-3-6-19-20(7-13)27-11-26-19/h1-8H,11,25H2
InChIKeyZUSVESOAAYODPO-UHFFFAOYSA-N
MW418.25 g/mol
LogP4.84
Rot. Bonds2

About 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile

2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile (PubChem CID 5344235) has the molecular formula C21H12BrN3O2 and a molecular weight of 418.25 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile
PubChem CID5344235
Molecular FormulaC21H12BrN3O2
Molecular Weight418.25 g/mol
Exact Mass417.01
IUPAC Name2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)cc(-c2ccc3c(c2)OCO3)c(C#N)c1N
InChIInChI=1S/C21H12BrN3O2/c22-14-4-1-12(2-5-14)15-8-16(18(10-24)21(25)17(15)9-23)13-3-6-19-20(7-13)27-11-26-19/h1-8H,11,25H2
InChIKeyZUSVESOAAYODPO-UHFFFAOYSA-N
XLogP4.84
TPSA92.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile
CID 1102077
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)pyridin-1-ium-3-carbonitrile
CID 6951851
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-cyanophenyl)pyridine-3-carbonitrile
CID 5120562
2-amino-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethylphenyl)pyridin-1-ium-3-carbonitrile
CID 7378389
2-amino-4-(4-bromophenyl)-6-pyrrolidin-1-ylbenzene-1,3-dicarbonitrile
CID 15503660
2-amino-4-(1,3-benzodioxol-5-yl)-6-(2,4-dichlorophenyl)pyridin-1-ium-3-carbonitrile
CID 6967196
3-(1,3-benzodioxol-5-yl)-5-bromo-4-hydroxybenzonitrile
CID 167329048
2-amino-4-(1,3-benzodioxol-5-yl)-6-(3-nitrophenyl)pyridine-3-carbonitrile
CID 5254075
2-amino-4-(4-methylphenyl)-6-phenylbenzene-1,3-dicarbonitrile
CID 880489
2-amino-4-(4-fluorophenyl)-6-phenylbenzene-1,3-dicarbonitrile
CID 12601373
2-(1,3-benzodioxol-5-yl)benzenediazonium
CID 134879950
2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile
CID 856305

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile (CID 5344235) is 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile is N#Cc1c(-c2ccc(Br)cc2)cc(-c2ccc3c(c2)OCO3)c(C#N)c1N.
What is the InChIKey of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile?
The InChIKey is ZUSVESOAAYODPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrN3O2/c22-14-4-1-12(2-5-14)15-8-16(18(10-24)21(25)17(15)9-23)13-3-6-19-20(7-13)27-11-26-19/h1-8H,11,25H2.
What are the key properties of 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile?
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile has a molecular weight of 418.25 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 5344235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).