1,2-dimethoxy-3-nitrobenzene

C8H9NO4 — CID 10976136

IUPAC1,2-dimethoxy-3-nitrobenzene
SMILESCOc1cccc([N+](=O)[O-])c1OC
InChIInChI=1S/C8H9NO4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3
InChIKeyDWVNLBRNGAANPI-UHFFFAOYSA-N
MW183.16 g/mol
LogP1.61
Rot. Bonds3

About 1,2-dimethoxy-3-nitrobenzene

1,2-dimethoxy-3-nitrobenzene (PubChem CID 10976136) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is 1,2-dimethoxy-3-nitrobenzene.

Molecular Properties

Compound Name1,2-dimethoxy-3-nitrobenzene
PubChem CID10976136
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Name1,2-dimethoxy-3-nitrobenzene
SMILESCOc1cccc([N+](=O)[O-])c1OC
InChIInChI=1S/C8H9NO4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3
InChIKeyDWVNLBRNGAANPI-UHFFFAOYSA-N
XLogP1.61
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 51.61
H-Bond Donors ≤ 50
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 1,2-dimethoxy-3-nitrobenzene 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 1,2-dimethoxy-3-nitrobenzene?
The IUPAC name of 1,2-dimethoxy-3-nitrobenzene (CID 10976136) is 1,2-dimethoxy-3-nitrobenzene.
What is the SMILES notation for 1,2-dimethoxy-3-nitrobenzene?
The canonical SMILES for 1,2-dimethoxy-3-nitrobenzene is COc1cccc([N+](=O)[O-])c1OC.
What is the InChIKey of 1,2-dimethoxy-3-nitrobenzene?
The InChIKey is DWVNLBRNGAANPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO4/c1-12-7-5-3-4-6(9(10)11)8(7)13-2/h3-5H,1-2H3.
What are the key properties of 1,2-dimethoxy-3-nitrobenzene?
1,2-dimethoxy-3-nitrobenzene has a molecular weight of 183.16 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethoxy-3-nitrobenzene is sourced from PubChem (CID 10976136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).