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

C7H7NO4 — CID 4660280

IUPAC4-methyl-5-nitrobenzene-1,2-diol
SMILESCc1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3
InChIKeyWLLRAKCRHPMKNA-UHFFFAOYSA-N
MW169.14 g/mol
LogP1.31
Rot. Bonds1

About 4-methyl-5-nitrobenzene-1,2-diol

4-methyl-5-nitrobenzene-1,2-diol (PubChem CID 4660280) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is 4-methyl-5-nitrobenzene-1,2-diol.

Molecular Properties

Compound Name4-methyl-5-nitrobenzene-1,2-diol
PubChem CID4660280
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name4-methyl-5-nitrobenzene-1,2-diol
SMILESCc1cc(O)c(O)cc1[N+](=O)[O-]
InChIInChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3
InChIKeyWLLRAKCRHPMKNA-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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-nitrobenzene-1,2-diol?
The IUPAC name of 4-methyl-5-nitrobenzene-1,2-diol (CID 4660280) is 4-methyl-5-nitrobenzene-1,2-diol.
What is the SMILES notation for 4-methyl-5-nitrobenzene-1,2-diol?
The canonical SMILES for 4-methyl-5-nitrobenzene-1,2-diol is Cc1cc(O)c(O)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-5-nitrobenzene-1,2-diol?
The InChIKey is WLLRAKCRHPMKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3.
What are the key properties of 4-methyl-5-nitrobenzene-1,2-diol?
4-methyl-5-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 4-methyl-5-nitrobenzene-1,2-diol is sourced from PubChem (CID 4660280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).