3-methyl-6-nitrobenzene-1,2-diol

C7H7NO4 — CID 45121162

IUPAC3-methyl-6-nitrobenzene-1,2-diol
SMILESCc1ccc([N+](=O)[O-])c(O)c1O
InChIInChI=1S/C7H7NO4/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3,9-10H,1H3
InChIKeyDPKDSDOOIONLAG-UHFFFAOYSA-N
MW169.14 g/mol
LogP1.31
Rot. Bonds1

About 3-methyl-6-nitrobenzene-1,2-diol

3-methyl-6-nitrobenzene-1,2-diol (PubChem CID 45121162) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is 3-methyl-6-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name3-methyl-6-nitrobenzene-1,2-diol
PubChem CID45121162
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name3-methyl-6-nitrobenzene-1,2-diol
SMILESCc1ccc([N+](=O)[O-])c(O)c1O
InChIInChI=1S/C7H7NO4/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3,9-10H,1H3
InChIKeyDPKDSDOOIONLAG-UHFFFAOYSA-N
XLogP1.31
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methyl-6-nitrobenzene-1,2-diol 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

6-methyl-2,3-dinitrophenol
CID 14768193
2-bromo-3-methyl-6-nitrophenol;ethane
CID 143941007
2-hydroxy-3-methyl-6-nitrobenzoic acid
CID 139330505
2-methyl-4-nitrobenzene-1,3-diol;hydrochloride
CID 174916227
2-[(1S)-1-amino-2-fluoroethyl]-6-methyl-3-nitrophenol
CID 131613871
4-methyl-3-nitrophenol
CID 16271
2-butyl-3,6-dinitrophenol
CID 101292289
2-[(1R)-1-amino-3-methylbutyl]-6-methyl-3-nitrophenol
CID 171258672
2-methyl-6-nitrophenol;5-methyl-2-nitrophenol;2-nitrophenol
CID 161096092
3-methyl-6-nitrobenzene-1,2-diamine
CID 54544550
N,2,6-trimethyl-3-nitroaniline
CID 126991962
6-bromo-2-methyl-3-nitrophenol
CID 130927076

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-nitrobenzene-1,2-diol?
The IUPAC name of 3-methyl-6-nitrobenzene-1,2-diol (CID 45121162) is 3-methyl-6-nitrobenzene-1,2-diol.
What is the SMILES notation for 3-methyl-6-nitrobenzene-1,2-diol?
The canonical SMILES for 3-methyl-6-nitrobenzene-1,2-diol is Cc1ccc([N+](=O)[O-])c(O)c1O.
What is the InChIKey of 3-methyl-6-nitrobenzene-1,2-diol?
The InChIKey is DPKDSDOOIONLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3,9-10H,1H3.
What are the key properties of 3-methyl-6-nitrobenzene-1,2-diol?
3-methyl-6-nitrobenzene-1,2-diol has a molecular weight of 169.14 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-nitrobenzene-1,2-diol is sourced from PubChem (CID 45121162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).