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

C7H7NO4 — CID 3976897

IUPAC5-methyl-3-nitrobenzene-1,2-diol
SMILESCc1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7NO4/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3,9-10H,1H3
InChIKeyMQGZDMVKFBSAQP-UHFFFAOYSA-N
MW169.14 g/mol
LogP1.31
Rot. Bonds1

About 5-methyl-3-nitrobenzene-1,2-diol

5-methyl-3-nitrobenzene-1,2-diol (PubChem CID 3976897) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is 5-methyl-3-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name5-methyl-3-nitrobenzene-1,2-diol
PubChem CID3976897
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name5-methyl-3-nitrobenzene-1,2-diol
SMILESCc1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C7H7NO4/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3,9-10H,1H3
InChIKeyMQGZDMVKFBSAQP-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 5-methyl-3-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

2-[(2-hydroxy-5-methylphenyl)methyl]-4-methyl-6-nitrophenol
CID 15574255
2-isocyanato-4-methyl-6-nitrophenol
CID 169354691
2-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-4-methyl-6-nitrophenol
CID 137199495
5-(hydroxymethyl)-3-nitrobenzene-1,2-diol
CID 18990374
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol
CID 131360385
2-(dimethylamino)-1-(2-hydroxy-5-methyl-3-nitrophenyl)ethanone
CID 170896347
N,N-diethyl-2-hydroxy-5-methyl-3-nitrobenzamide
CID 14980172
4-methyl-2-nitrophenol;4-methylphenol
CID 21439085
4-methyl-2-nitro-6-piperazin-1-ylphenol
CID 4738823
5-[(1R)-1-amino-2,2-dimethylpropyl]-3-nitrobenzene-1,2-diol;hydrochloride
CID 171246414
2,4,6-trinitrobenzene-1,3-diol
CID 20534541

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-nitrobenzene-1,2-diol?
The IUPAC name of 5-methyl-3-nitrobenzene-1,2-diol (CID 3976897) is 5-methyl-3-nitrobenzene-1,2-diol.
What is the SMILES notation for 5-methyl-3-nitrobenzene-1,2-diol?
The canonical SMILES for 5-methyl-3-nitrobenzene-1,2-diol is Cc1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-3-nitrobenzene-1,2-diol?
The InChIKey is MQGZDMVKFBSAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c1-4-2-5(8(11)12)7(10)6(9)3-4/h2-3,9-10H,1H3.
What are the key properties of 5-methyl-3-nitrobenzene-1,2-diol?
5-methyl-3-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 5-methyl-3-nitrobenzene-1,2-diol is sourced from PubChem (CID 3976897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).