2-bromo-3-methyl-6-nitrophenol;ethane

C11H18BrNO3 — CID 143941007

IUPAC2-bromo-3-methyl-6-nitrophenol;ethane
SMILESCC.CC.Cc1ccc([N+](=O)[O-])c(O)c1Br
InChIInChI=1S/C7H6BrNO3.2C2H6/c1-4-2-3-5(9(11)12)7(10)6(4)8;2*1-2/h2-3,10H,1H3;2*1-2H3
InChIKeyIBEMADXAXBPFJH-UHFFFAOYSA-N
MW292.17 g/mol
LogP4.42
Rot. Bonds1

About 2-bromo-3-methyl-6-nitrophenol;ethane

2-bromo-3-methyl-6-nitrophenol;ethane (PubChem CID 143941007) has the molecular formula C11H18BrNO3 and a molecular weight of 292.17 g/mol. Its IUPAC name is 2-bromo-3-methyl-6-nitrophenol;ethane.

Molecular Properties

Compound Name2-bromo-3-methyl-6-nitrophenol;ethane
PubChem CID143941007
Molecular FormulaC11H18BrNO3
Molecular Weight292.17 g/mol
Exact Mass291.05
IUPAC Name2-bromo-3-methyl-6-nitrophenol;ethane
SMILESCC.CC.Cc1ccc([N+](=O)[O-])c(O)c1Br
InChIInChI=1S/C7H6BrNO3.2C2H6/c1-4-2-3-5(9(11)12)7(10)6(4)8;2*1-2/h2-3,10H,1H3;2*1-2H3
InChIKeyIBEMADXAXBPFJH-UHFFFAOYSA-N
XLogP4.42
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.17
LogP ≤ 54.42
H-Bond Donors ≤ 51
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-nitrophenol;ethane 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-nitrobenzene-1,2-diol
CID 45121162
2-bromo-4-nitrobenzene-1,3-diol
CID 86810433
2-bromo-3-methyl-6-nitrobenzonitrile
CID 131028364
6-methyl-2,3-dinitrophenol
CID 14768193
6-bromo-2-methyl-3-nitrophenol
CID 130927076
2-bromo-4,6-dinitrobenzene-1,3-diol
CID 18958398
2-methyl-4-nitrobenzene-1,3-diol;hydrochloride
CID 174916227
2-hydroxy-3-methyl-6-nitrobenzoic acid
CID 139330505
2-bromo-6-fluoro-3-nitrophenol
CID 119015559
4-methyl-3-nitrophenol
CID 16271
1-bromo-2-methyl-8-nitronaphthalene
CID 15189474
2,6-dibromo-3-methyl-4-nitrophenol
CID 2769633

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-6-nitrophenol;ethane?
The IUPAC name of 2-bromo-3-methyl-6-nitrophenol;ethane (CID 143941007) is 2-bromo-3-methyl-6-nitrophenol;ethane.
What is the SMILES notation for 2-bromo-3-methyl-6-nitrophenol;ethane?
The canonical SMILES for 2-bromo-3-methyl-6-nitrophenol;ethane is CC.CC.Cc1ccc([N+](=O)[O-])c(O)c1Br.
What is the InChIKey of 2-bromo-3-methyl-6-nitrophenol;ethane?
The InChIKey is IBEMADXAXBPFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO3.2C2H6/c1-4-2-3-5(9(11)12)7(10)6(4)8;2*1-2/h2-3,10H,1H3;2*1-2H3.
What are the key properties of 2-bromo-3-methyl-6-nitrophenol;ethane?
2-bromo-3-methyl-6-nitrophenol;ethane has a molecular weight of 292.17 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-6-nitrophenol;ethane is sourced from PubChem (CID 143941007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).