4-[(5-bromo-3-pyridinyl)amino]benzene-1,2-dicarbonitrile

C13H7BrN4 — CID 114002030

IUPAC4-[(5-bromo-3-pyridinyl)amino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Nc2cncc(Br)c2)cc1C#N
InChIInChI=1S/C13H7BrN4/c14-11-4-13(8-17-7-11)18-12-2-1-9(5-15)10(3-12)6-16/h1-4,7-8,18H
InChIKeyQIYHVQCJVSHMJZ-UHFFFAOYSA-N
MW299.13 g/mol
LogP3.33
Rot. Bonds2

About 4-[(5-bromo-3-pyridinyl)amino]benzene-1,2-dicarbonitrile

4-[(5-bromo-3-pyridinyl)amino]benzene-1,2-dicarbonitrile (PubChem CID 114002030) has the molecular formula C13H7BrN4 and a molecular weight of 299.13 g/mol. Its IUPAC name is 4-[(5-bromo-3-pyridinyl)amino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(5-bromo-3-pyridinyl)amino]benzene-1,2-dicarbonitrile
PubChem CID114002030
Molecular FormulaC13H7BrN4
Molecular Weight299.13 g/mol
Exact Mass297.99
IUPAC Name4-[(5-bromo-3-pyridinyl)amino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(Nc2cncc(Br)c2)cc1C#N
InChIInChI=1S/C13H7BrN4/c14-11-4-13(8-17-7-11)18-12-2-1-9(5-15)10(3-12)6-16/h1-4,7-8,18H
InChIKeyQIYHVQCJVSHMJZ-UHFFFAOYSA-N
XLogP3.33
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-[(5-methyl-3-pyridinyl)amino]benzonitrile
CID 107585523
2-[(5-amino-3-pyridinyl)amino]-4-bromobenzonitrile
CID 107801738
5-bromo-N-(4-bromo-3-chlorophenyl)pyridin-3-amine
CID 107615000
5-bromo-N-(3-bromo-4-fluorophenyl)pyridin-3-amine
CID 104780278
4-[(5-bromo-3-nitro-2-pyridinyl)amino]benzene-1,2-dicarbonitrile
CID 107793116
5-bromo-N-(4-tert-butylphenyl)pyridin-3-amine
CID 113423544
5-bromo-N-(4-methylsulfanylphenyl)pyridin-3-amine
CID 104531457
4-[(5-bromo-3-pyridinyl)methylamino]-2-chlorobenzonitrile
CID 104796715
5-bromo-N-(3-ethylphenyl)pyridin-3-amine
CID 104531520
5-N-(3-bromophenyl)pyridine-3,5-diamine
CID 104532361
4-(3-bromo-5-methylanilino)-2-chlorobenzonitrile
CID 107583655
5-bromo-N-(3-phenoxyphenyl)pyridin-3-amine
CID 104531681

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-pyridinyl)amino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(5-bromo-3-pyridinyl)amino]benzene-1,2-dicarbonitrile (CID 114002030) is 4-[(5-bromo-3-pyridinyl)amino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(5-bromo-3-pyridinyl)amino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(5-bromo-3-pyridinyl)amino]benzene-1,2-dicarbonitrile is N#Cc1ccc(Nc2cncc(Br)c2)cc1C#N.
What is the InChIKey of 4-[(5-bromo-3-pyridinyl)amino]benzene-1,2-dicarbonitrile?
The InChIKey is QIYHVQCJVSHMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrN4/c14-11-4-13(8-17-7-11)18-12-2-1-9(5-15)10(3-12)6-16/h1-4,7-8,18H.
What are the key properties of 4-[(5-bromo-3-pyridinyl)amino]benzene-1,2-dicarbonitrile?
4-[(5-bromo-3-pyridinyl)amino]benzene-1,2-dicarbonitrile has a molecular weight of 299.13 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-pyridinyl)amino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 114002030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).