4-(3-nitrophenyl)benzene-1,3-diol

C12H9NO4 — CID 51042348

IUPAC4-(3-nitrophenyl)benzene-1,3-diol
SMILESO=[N+]([O-])c1cccc(-c2ccc(O)cc2O)c1
InChIInChI=1S/C12H9NO4/c14-10-4-5-11(12(15)7-10)8-2-1-3-9(6-8)13(16)17/h1-7,14-15H
InChIKeyNIWBLVBOHUGPST-UHFFFAOYSA-N
MW231.21 g/mol
LogP2.67
Rot. Bonds2

About 4-(3-nitrophenyl)benzene-1,3-diol

4-(3-nitrophenyl)benzene-1,3-diol (PubChem CID 51042348) has the molecular formula C12H9NO4 and a molecular weight of 231.21 g/mol. Its IUPAC name is 4-(3-nitrophenyl)benzene-1,3-diol.

Molecular Properties

Compound Name4-(3-nitrophenyl)benzene-1,3-diol
PubChem CID51042348
Molecular FormulaC12H9NO4
Molecular Weight231.21 g/mol
Exact Mass231.05
IUPAC Name4-(3-nitrophenyl)benzene-1,3-diol
SMILESO=[N+]([O-])c1cccc(-c2ccc(O)cc2O)c1
InChIInChI=1S/C12H9NO4/c14-10-4-5-11(12(15)7-10)8-2-1-3-9(6-8)13(16)17/h1-7,14-15H
InChIKeyNIWBLVBOHUGPST-UHFFFAOYSA-N
XLogP2.67
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 52.67
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 4-(3-nitrophenyl)benzene-1,3-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 4-(3-nitrophenyl)benzene-1,3-diol?
The IUPAC name of 4-(3-nitrophenyl)benzene-1,3-diol (CID 51042348) is 4-(3-nitrophenyl)benzene-1,3-diol.
What is the SMILES notation for 4-(3-nitrophenyl)benzene-1,3-diol?
The canonical SMILES for 4-(3-nitrophenyl)benzene-1,3-diol is O=[N+]([O-])c1cccc(-c2ccc(O)cc2O)c1.
What is the InChIKey of 4-(3-nitrophenyl)benzene-1,3-diol?
The InChIKey is NIWBLVBOHUGPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO4/c14-10-4-5-11(12(15)7-10)8-2-1-3-9(6-8)13(16)17/h1-7,14-15H.
What are the key properties of 4-(3-nitrophenyl)benzene-1,3-diol?
4-(3-nitrophenyl)benzene-1,3-diol has a molecular weight of 231.21 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)benzene-1,3-diol is sourced from PubChem (CID 51042348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).