2,6-dimethoxy-3-nitrobenzoic acid

C9H9NO6 — CID 3085094

IUPAC2,6-dimethoxy-3-nitrobenzoic acid
SMILESCOc1ccc([N+](=O)[O-])c(OC)c1C(=O)O
InChIInChI=1S/C9H9NO6/c1-15-6-4-3-5(10(13)14)8(16-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyYIKBQFPTPKEFSM-UHFFFAOYSA-N
MW227.17 g/mol
LogP1.31
Rot. Bonds4

About 2,6-dimethoxy-3-nitrobenzoic acid

2,6-dimethoxy-3-nitrobenzoic acid (PubChem CID 3085094) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is 2,6-dimethoxy-3-nitrobenzoic acid.

Molecular Properties

Compound Name2,6-dimethoxy-3-nitrobenzoic acid
PubChem CID3085094
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name2,6-dimethoxy-3-nitrobenzoic acid
SMILESCOc1ccc([N+](=O)[O-])c(OC)c1C(=O)O
InChIInChI=1S/C9H9NO6/c1-15-6-4-3-5(10(13)14)8(16-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyYIKBQFPTPKEFSM-UHFFFAOYSA-N
XLogP1.31
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.31
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-3-nitrobenzoic acid?
The IUPAC name of 2,6-dimethoxy-3-nitrobenzoic acid (CID 3085094) is 2,6-dimethoxy-3-nitrobenzoic acid.
What is the SMILES notation for 2,6-dimethoxy-3-nitrobenzoic acid?
The canonical SMILES for 2,6-dimethoxy-3-nitrobenzoic acid is COc1ccc([N+](=O)[O-])c(OC)c1C(=O)O.
What is the InChIKey of 2,6-dimethoxy-3-nitrobenzoic acid?
The InChIKey is YIKBQFPTPKEFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6/c1-15-6-4-3-5(10(13)14)8(16-2)7(6)9(11)12/h3-4H,1-2H3,(H,11,12).
What are the key properties of 2,6-dimethoxy-3-nitrobenzoic acid?
2,6-dimethoxy-3-nitrobenzoic acid has a molecular weight of 227.17 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-3-nitrobenzoic acid is sourced from PubChem (CID 3085094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).