9-nitro-1,2-dihydroanthracene-1,2-diol

C14H11NO4 — CID 21120743

IUPAC9-nitro-1,2-dihydroanthracene-1,2-diol
SMILESO=[N+]([O-])c1c2c(cc3ccccc13)C=CC(O)C2O
InChIInChI=1S/C14H11NO4/c16-11-6-5-9-7-8-3-1-2-4-10(8)13(15(18)19)12(9)14(11)17/h1-7,11,14,16-17H
InChIKeyQSXWJHDDFBXFHY-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.17
Rot. Bonds1

About 9-nitro-1,2-dihydroanthracene-1,2-diol

9-nitro-1,2-dihydroanthracene-1,2-diol (PubChem CID 21120743) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 9-nitro-1,2-dihydroanthracene-1,2-diol.

Molecular Properties

Compound Name9-nitro-1,2-dihydroanthracene-1,2-diol
PubChem CID21120743
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name9-nitro-1,2-dihydroanthracene-1,2-diol
SMILESO=[N+]([O-])c1c2c(cc3ccccc13)C=CC(O)C2O
InChIInChI=1S/C14H11NO4/c16-11-6-5-9-7-8-3-1-2-4-10(8)13(15(18)19)12(9)14(11)17/h1-7,11,14,16-17H
InChIKeyQSXWJHDDFBXFHY-UHFFFAOYSA-N
XLogP2.17
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-nitro-1,2-dihydroanthracene-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

Frequently Asked Questions

What is the IUPAC name of 9-nitro-1,2-dihydroanthracene-1,2-diol?
The IUPAC name of 9-nitro-1,2-dihydroanthracene-1,2-diol (CID 21120743) is 9-nitro-1,2-dihydroanthracene-1,2-diol.
What is the SMILES notation for 9-nitro-1,2-dihydroanthracene-1,2-diol?
The canonical SMILES for 9-nitro-1,2-dihydroanthracene-1,2-diol is O=[N+]([O-])c1c2c(cc3ccccc13)C=CC(O)C2O.
What is the InChIKey of 9-nitro-1,2-dihydroanthracene-1,2-diol?
The InChIKey is QSXWJHDDFBXFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c16-11-6-5-9-7-8-3-1-2-4-10(8)13(15(18)19)12(9)14(11)17/h1-7,11,14,16-17H.
What are the key properties of 9-nitro-1,2-dihydroanthracene-1,2-diol?
9-nitro-1,2-dihydroanthracene-1,2-diol has a molecular weight of 257.25 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nitro-1,2-dihydroanthracene-1,2-diol is sourced from PubChem (CID 21120743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).