2-bromo-4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]benzonitrile

C13H5BrCl2N4S — CID 107276453

IUPAC2-bromo-4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2c(Cl)cc(Cl)c3c2N=S=N3)cc1Br
InChIInChI=1S/C13H5BrCl2N4S/c14-8-3-7(2-1-6(8)5-17)18-11-9(15)4-10(16)12-13(11)20-21-19-12/h1-4,18H
InChIKeyHEGQEXAWSQHGPV-UHFFFAOYSA-N
MW400.09 g/mol
LogP6.10
Rot. Bonds2

About 2-bromo-4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]benzonitrile

2-bromo-4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]benzonitrile (PubChem CID 107276453) has the molecular formula C13H5BrCl2N4S and a molecular weight of 400.09 g/mol. Its IUPAC name is 2-bromo-4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]benzonitrile
PubChem CID107276453
Molecular FormulaC13H5BrCl2N4S
Molecular Weight400.09 g/mol
Exact Mass397.88
IUPAC Name2-bromo-4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2c(Cl)cc(Cl)c3c2N=S=N3)cc1Br
InChIInChI=1S/C13H5BrCl2N4S/c14-8-3-7(2-1-6(8)5-17)18-11-9(15)4-10(16)12-13(11)20-21-19-12/h1-4,18H
InChIKeyHEGQEXAWSQHGPV-UHFFFAOYSA-N
XLogP6.10
TPSA60.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.09
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-bromo-4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]benzonitrile with MolForge

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Related Compounds

2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-5-methylbenzonitrile
CID 107927574
2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methylbenzonitrile
CID 107106985
2-bromo-4-[(5-chloro-2,1,3-benzothiadiazol-4-yl)amino]benzonitrile
CID 107276454
3-amino-6-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]pyridine-2-carbonitrile
CID 103468626
2-bromo-4-(2,6-difluoroanilino)benzonitrile
CID 107275893
2-bromo-4-(2-chloro-5-methylanilino)benzonitrile
CID 107635147
4-(3-bromo-4-cyanoanilino)benzoic acid
CID 107275336
2-bromo-4-(2-bromoanilino)benzonitrile
CID 107275827
2-bromo-4-[(1-ethylpyrazol-4-yl)amino]benzonitrile
CID 107275952
4-(3-bromo-4-chloroanilino)-2,3-difluorobenzonitrile
CID 107933980
4-(2-bromo-4,6-difluoroanilino)-2-chlorobenzonitrile
CID 63512271
4-(4-bromo-2,3-dichloroanilino)-2-chlorobenzonitrile
CID 107790842

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]benzonitrile?
The IUPAC name of 2-bromo-4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]benzonitrile (CID 107276453) is 2-bromo-4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]benzonitrile?
The canonical SMILES for 2-bromo-4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]benzonitrile is N#Cc1ccc(Nc2c(Cl)cc(Cl)c3c2N=S=N3)cc1Br.
What is the InChIKey of 2-bromo-4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]benzonitrile?
The InChIKey is HEGQEXAWSQHGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5BrCl2N4S/c14-8-3-7(2-1-6(8)5-17)18-11-9(15)4-10(16)12-13(11)20-21-19-12/h1-4,18H.
What are the key properties of 2-bromo-4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]benzonitrile?
2-bromo-4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]benzonitrile has a molecular weight of 400.09 g/mol, XLogP of 6.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]benzonitrile is sourced from PubChem (CID 107276453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).