4-amino-2-bromo-5-(methylamino)benzonitrile

C8H8BrN3 — CID 66685238

IUPAC4-amino-2-bromo-5-(methylamino)benzonitrile
SMILESCNc1cc(C#N)c(Br)cc1N
InChIInChI=1S/C8H8BrN3/c1-12-8-2-5(4-10)6(9)3-7(8)11/h2-3,12H,11H2,1H3
InChIKeyMDVUUYGJPLFZSO-UHFFFAOYSA-N
MW226.08 g/mol
LogP1.94
Rot. Bonds1

About 4-amino-2-bromo-5-(methylamino)benzonitrile

4-amino-2-bromo-5-(methylamino)benzonitrile (PubChem CID 66685238) has the molecular formula C8H8BrN3 and a molecular weight of 226.08 g/mol. Its IUPAC name is 4-amino-2-bromo-5-(methylamino)benzonitrile.

Molecular Properties

Compound Name4-amino-2-bromo-5-(methylamino)benzonitrile
PubChem CID66685238
Molecular FormulaC8H8BrN3
Molecular Weight226.08 g/mol
Exact Mass224.99
IUPAC Name4-amino-2-bromo-5-(methylamino)benzonitrile
SMILESCNc1cc(C#N)c(Br)cc1N
InChIInChI=1S/C8H8BrN3/c1-12-8-2-5(4-10)6(9)3-7(8)11/h2-3,12H,11H2,1H3
InChIKeyMDVUUYGJPLFZSO-UHFFFAOYSA-N
XLogP1.94
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.08
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-bromo-5-chlorobenzonitrile
CID 166522473
5-bromo-2-fluoro-4-(methylamino)benzonitrile
CID 157360752
5-amino-2-bromo-4-methoxybenzonitrile
CID 131504972
4-amino-2-bromo-5-nitrobenzonitrile
CID 121229215
4-bromo-2-(methylamino)benzonitrile
CID 24903089
2,4,5-tribromobenzonitrile
CID 119003034
2,4-dibromo-5-methylbenzonitrile
CID 12580552
2-amino-4-bromo-5-(cyanomethyl)benzonitrile
CID 171012916
2-(2-amino-4-bromo-5-fluoroanilino)benzonitrile
CID 66110305
3-amino-5-bromo-2-hydroxybenzonitrile
CID 58597163
4-(methylamino)-5-nitrobenzene-1,2-dicarbonitrile
CID 5296799
2-amino-5-bromopyridine-4-carbonitrile
CID 53440577

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromo-5-(methylamino)benzonitrile?
The IUPAC name of 4-amino-2-bromo-5-(methylamino)benzonitrile (CID 66685238) is 4-amino-2-bromo-5-(methylamino)benzonitrile.
What is the SMILES notation for 4-amino-2-bromo-5-(methylamino)benzonitrile?
The canonical SMILES for 4-amino-2-bromo-5-(methylamino)benzonitrile is CNc1cc(C#N)c(Br)cc1N.
What is the InChIKey of 4-amino-2-bromo-5-(methylamino)benzonitrile?
The InChIKey is MDVUUYGJPLFZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrN3/c1-12-8-2-5(4-10)6(9)3-7(8)11/h2-3,12H,11H2,1H3.
What are the key properties of 4-amino-2-bromo-5-(methylamino)benzonitrile?
4-amino-2-bromo-5-(methylamino)benzonitrile has a molecular weight of 226.08 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-bromo-5-(methylamino)benzonitrile is sourced from PubChem (CID 66685238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).