2-amino-3-bromo-6-chloro-5-methylbenzonitrile

C8H6BrClN2 — CID 104724529

IUPAC2-amino-3-bromo-6-chloro-5-methylbenzonitrile
SMILESCc1cc(Br)c(N)c(C#N)c1Cl
InChIInChI=1S/C8H6BrClN2/c1-4-2-6(9)8(12)5(3-11)7(4)10/h2H,12H2,1H3
InChIKeyRENXELXYAFPSOB-UHFFFAOYSA-N
MW245.51 g/mol
LogP2.86
Rot. Bonds

About 2-amino-3-bromo-6-chloro-5-methylbenzonitrile

2-amino-3-bromo-6-chloro-5-methylbenzonitrile (PubChem CID 104724529) has the molecular formula C8H6BrClN2 and a molecular weight of 245.51 g/mol. Its IUPAC name is 2-amino-3-bromo-6-chloro-5-methylbenzonitrile.

Molecular Properties

Compound Name2-amino-3-bromo-6-chloro-5-methylbenzonitrile
PubChem CID104724529
Molecular FormulaC8H6BrClN2
Molecular Weight245.51 g/mol
Exact Mass243.94
IUPAC Name2-amino-3-bromo-6-chloro-5-methylbenzonitrile
SMILESCc1cc(Br)c(N)c(C#N)c1Cl
InChIInChI=1S/C8H6BrClN2/c1-4-2-6(9)8(12)5(3-11)7(4)10/h2H,12H2,1H3
InChIKeyRENXELXYAFPSOB-UHFFFAOYSA-N
XLogP2.86
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.51
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-bromo-2-chloro-6-methylphenol
CID 126970522
2-amino-6-chloro-4-methylpyridine-3-carbonitrile
CID 5149878
2-bromo-4-chloro-6-methylaniline
CID 20543754
3-(2-amino-3-bromo-6-fluoro-5-methylphenoxy)-5-chlorobenzonitrile
CID 86644944
5-acetyl-2-amino-3,6-dichlorobenzonitrile
CID 14621101
2-amino-6-bromo-4-methylpyridine-3-carbonitrile
CID 165386870
3-bromo-6-chloro-5-methylpyridine-2-carbonitrile
CID 86652350
4-bromo-2,5-dimethylbenzonitrile
CID 56604249
3,6-dibromo-2-chlorobenzonitrile
CID 169336599
4-(aminomethyl)-2-bromo-6-chlorobenzonitrile
CID 171013325
2-(4-amino-3-bromo-5-chlorophenyl)acetonitrile
CID 131367574
5-bromo-4-chloro-2-methylbenzonitrile
CID 131441428

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-6-chloro-5-methylbenzonitrile?
The IUPAC name of 2-amino-3-bromo-6-chloro-5-methylbenzonitrile (CID 104724529) is 2-amino-3-bromo-6-chloro-5-methylbenzonitrile.
What is the SMILES notation for 2-amino-3-bromo-6-chloro-5-methylbenzonitrile?
The canonical SMILES for 2-amino-3-bromo-6-chloro-5-methylbenzonitrile is Cc1cc(Br)c(N)c(C#N)c1Cl.
What is the InChIKey of 2-amino-3-bromo-6-chloro-5-methylbenzonitrile?
The InChIKey is RENXELXYAFPSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClN2/c1-4-2-6(9)8(12)5(3-11)7(4)10/h2H,12H2,1H3.
What are the key properties of 2-amino-3-bromo-6-chloro-5-methylbenzonitrile?
2-amino-3-bromo-6-chloro-5-methylbenzonitrile has a molecular weight of 245.51 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-6-chloro-5-methylbenzonitrile is sourced from PubChem (CID 104724529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).