2-bromo-3-methyl-6-nitrobenzonitrile

C8H5BrN2O2 — CID 131028364

IUPAC2-bromo-3-methyl-6-nitrobenzonitrile
SMILESCc1ccc([N+](=O)[O-])c(C#N)c1Br
InChIInChI=1S/C8H5BrN2O2/c1-5-2-3-7(11(12)13)6(4-10)8(5)9/h2-3H,1H3
InChIKeyFAIRDUVUNVFYJA-UHFFFAOYSA-N
MW241.04 g/mol
LogP2.54
Rot. Bonds1

About 2-bromo-3-methyl-6-nitrobenzonitrile

2-bromo-3-methyl-6-nitrobenzonitrile (PubChem CID 131028364) has the molecular formula C8H5BrN2O2 and a molecular weight of 241.04 g/mol. Its IUPAC name is 2-bromo-3-methyl-6-nitrobenzonitrile.

Molecular Properties

Compound Name2-bromo-3-methyl-6-nitrobenzonitrile
PubChem CID131028364
Molecular FormulaC8H5BrN2O2
Molecular Weight241.04 g/mol
Exact Mass239.95
IUPAC Name2-bromo-3-methyl-6-nitrobenzonitrile
SMILESCc1ccc([N+](=O)[O-])c(C#N)c1Br
InChIInChI=1S/C8H5BrN2O2/c1-5-2-3-7(11(12)13)6(4-10)8(5)9/h2-3H,1H3
InChIKeyFAIRDUVUNVFYJA-UHFFFAOYSA-N
XLogP2.54
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.04
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-bromo-3-methyl-6-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-6-nitro-2-sulfanylbenzonitrile
CID 170996014
2-acetyl-3-methyl-6-nitrobenzonitrile
CID 170995724
2-bromo-3-methyl-6-nitrophenol;ethane
CID 143941007
ethyl 2-bromo-3-cyano-4-nitrobenzoate
CID 134650486
2-(2-cyano-6-methyl-3-nitrophenyl)-2-hydroxyacetic acid
CID 170996317
2-bromo-3-nitro-6-(trifluoromethyl)benzonitrile
CID 171000294
3-bromo-2-cyano-4-nitrobenzoic acid
CID 131474377
3-methoxy-6-nitro-2-sulfanylbenzonitrile
CID 171028118
2-amino-3-hydroxy-6-nitrobenzonitrile
CID 171018562
methyl 2-(6-bromo-2-cyano-3-nitrophenyl)acetate
CID 134635621
5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile
CID 10014828
1-bromo-2-methyl-8-nitronaphthalene
CID 15189474

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-6-nitrobenzonitrile?
The IUPAC name of 2-bromo-3-methyl-6-nitrobenzonitrile (CID 131028364) is 2-bromo-3-methyl-6-nitrobenzonitrile.
What is the SMILES notation for 2-bromo-3-methyl-6-nitrobenzonitrile?
The canonical SMILES for 2-bromo-3-methyl-6-nitrobenzonitrile is Cc1ccc([N+](=O)[O-])c(C#N)c1Br.
What is the InChIKey of 2-bromo-3-methyl-6-nitrobenzonitrile?
The InChIKey is FAIRDUVUNVFYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O2/c1-5-2-3-7(11(12)13)6(4-10)8(5)9/h2-3H,1H3.
What are the key properties of 2-bromo-3-methyl-6-nitrobenzonitrile?
2-bromo-3-methyl-6-nitrobenzonitrile has a molecular weight of 241.04 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-6-nitrobenzonitrile is sourced from PubChem (CID 131028364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).