3,6-dimethoxy-2-nitrobenzamide

C9H10N2O5 — CID 899770

IUPAC3,6-dimethoxy-2-nitrobenzamide
SMILESCOc1ccc(OC)c([N+](=O)[O-])c1C(N)=O
InChIInChI=1S/C9H10N2O5/c1-15-5-3-4-6(16-2)8(11(13)14)7(5)9(10)12/h3-4H,1-2H3,(H2,10,12)
InChIKeyIIVVGIHHLJDOIE-UHFFFAOYSA-N
MW226.19 g/mol
LogP0.71
Rot. Bonds4

About 3,6-dimethoxy-2-nitrobenzamide

3,6-dimethoxy-2-nitrobenzamide (PubChem CID 899770) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 3,6-dimethoxy-2-nitrobenzamide.

Molecular Properties

Compound Name3,6-dimethoxy-2-nitrobenzamide
PubChem CID899770
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name3,6-dimethoxy-2-nitrobenzamide
SMILESCOc1ccc(OC)c([N+](=O)[O-])c1C(N)=O
InChIInChI=1S/C9H10N2O5/c1-15-5-3-4-6(16-2)8(11(13)14)7(5)9(10)12/h3-4H,1-2H3,(H2,10,12)
InChIKeyIIVVGIHHLJDOIE-UHFFFAOYSA-N
XLogP0.71
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.71
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 3,6-dimethoxy-2-nitrobenzamide 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 3,6-dimethoxy-2-nitrobenzamide?
The IUPAC name of 3,6-dimethoxy-2-nitrobenzamide (CID 899770) is 3,6-dimethoxy-2-nitrobenzamide.
What is the SMILES notation for 3,6-dimethoxy-2-nitrobenzamide?
The canonical SMILES for 3,6-dimethoxy-2-nitrobenzamide is COc1ccc(OC)c([N+](=O)[O-])c1C(N)=O.
What is the InChIKey of 3,6-dimethoxy-2-nitrobenzamide?
The InChIKey is IIVVGIHHLJDOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c1-15-5-3-4-6(16-2)8(11(13)14)7(5)9(10)12/h3-4H,1-2H3,(H2,10,12).
What are the key properties of 3,6-dimethoxy-2-nitrobenzamide?
3,6-dimethoxy-2-nitrobenzamide has a molecular weight of 226.19 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 899770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).