2-(4-nitrophenyl)propane-1,3-diol

C9H11NO4 — CID 548189

IUPAC2-(4-nitrophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(C(CO)CO)cc1
InChIInChI=1S/C9H11NO4/c11-5-8(6-12)7-1-3-9(4-2-7)10(13)14/h1-4,8,11-12H,5-6H2
InChIKeyLWDKPEXFAQGVTE-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.66
Rot. Bonds4

About 2-(4-nitrophenyl)propane-1,3-diol

2-(4-nitrophenyl)propane-1,3-diol (PubChem CID 548189) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-(4-nitrophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(4-nitrophenyl)propane-1,3-diol
PubChem CID548189
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-(4-nitrophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(C(CO)CO)cc1
InChIInChI=1S/C9H11NO4/c11-5-8(6-12)7-1-3-9(4-2-7)10(13)14/h1-4,8,11-12H,5-6H2
InChIKeyLWDKPEXFAQGVTE-UHFFFAOYSA-N
XLogP0.66
TPSA83.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.66
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 2-(4-nitrophenyl)propane-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 2-(4-nitrophenyl)propane-1,3-diol?
The IUPAC name of 2-(4-nitrophenyl)propane-1,3-diol (CID 548189) is 2-(4-nitrophenyl)propane-1,3-diol.
What is the SMILES notation for 2-(4-nitrophenyl)propane-1,3-diol?
The canonical SMILES for 2-(4-nitrophenyl)propane-1,3-diol is O=[N+]([O-])c1ccc(C(CO)CO)cc1.
What is the InChIKey of 2-(4-nitrophenyl)propane-1,3-diol?
The InChIKey is LWDKPEXFAQGVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c11-5-8(6-12)7-1-3-9(4-2-7)10(13)14/h1-4,8,11-12H,5-6H2.
What are the key properties of 2-(4-nitrophenyl)propane-1,3-diol?
2-(4-nitrophenyl)propane-1,3-diol has a molecular weight of 197.19 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)propane-1,3-diol is sourced from PubChem (CID 548189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).