3-(3,5-dimethoxyphenyl)-2-nitropropan-1-ol

C11H15NO5 — CID 154199294

IUPAC3-(3,5-dimethoxyphenyl)-2-nitropropan-1-ol
SMILESCOc1cc(CC(CO)[N+](=O)[O-])cc(OC)c1
InChIInChI=1S/C11H15NO5/c1-16-10-4-8(5-11(6-10)17-2)3-9(7-13)12(14)15/h4-6,9,13H,3,7H2,1-2H3
InChIKeyFFHAXLDDPWQEKT-UHFFFAOYSA-N
MW241.24 g/mol
LogP0.88
Rot. Bonds6

About 3-(3,5-dimethoxyphenyl)-2-nitropropan-1-ol

3-(3,5-dimethoxyphenyl)-2-nitropropan-1-ol (PubChem CID 154199294) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-2-nitropropan-1-ol.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-2-nitropropan-1-ol
PubChem CID154199294
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Name3-(3,5-dimethoxyphenyl)-2-nitropropan-1-ol
SMILESCOc1cc(CC(CO)[N+](=O)[O-])cc(OC)c1
InChIInChI=1S/C11H15NO5/c1-16-10-4-8(5-11(6-10)17-2)3-9(7-13)12(14)15/h4-6,9,13H,3,7H2,1-2H3
InChIKeyFFHAXLDDPWQEKT-UHFFFAOYSA-N
XLogP0.88
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3,5-dimethoxyphenyl)-2-nitropropan-1-ol 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 3-(3,5-dimethoxyphenyl)-2-nitropropan-1-ol?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-2-nitropropan-1-ol (CID 154199294) is 3-(3,5-dimethoxyphenyl)-2-nitropropan-1-ol.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-2-nitropropan-1-ol?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-2-nitropropan-1-ol is COc1cc(CC(CO)[N+](=O)[O-])cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-2-nitropropan-1-ol?
The InChIKey is FFHAXLDDPWQEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-16-10-4-8(5-11(6-10)17-2)3-9(7-13)12(14)15/h4-6,9,13H,3,7H2,1-2H3.
What are the key properties of 3-(3,5-dimethoxyphenyl)-2-nitropropan-1-ol?
3-(3,5-dimethoxyphenyl)-2-nitropropan-1-ol has a molecular weight of 241.24 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-2-nitropropan-1-ol is sourced from PubChem (CID 154199294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).