2,3,6-trimethoxy-5-nitrobenzoic acid

C10H11NO7 — CID 10801121

IUPAC2,3,6-trimethoxy-5-nitrobenzoic acid
SMILESCOc1cc([N+](=O)[O-])c(OC)c(C(=O)O)c1OC
InChIInChI=1S/C10H11NO7/c1-16-6-4-5(11(14)15)8(17-2)7(10(12)13)9(6)18-3/h4H,1-3H3,(H,12,13)
InChIKeyJIHHTSCEGGXLMT-UHFFFAOYSA-N
MW257.20 g/mol
LogP1.32
Rot. Bonds5

About 2,3,6-trimethoxy-5-nitrobenzoic acid

2,3,6-trimethoxy-5-nitrobenzoic acid (PubChem CID 10801121) has the molecular formula C10H11NO7 and a molecular weight of 257.20 g/mol. Its IUPAC name is 2,3,6-trimethoxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name2,3,6-trimethoxy-5-nitrobenzoic acid
PubChem CID10801121
Molecular FormulaC10H11NO7
Molecular Weight257.20 g/mol
Exact Mass257.05
IUPAC Name2,3,6-trimethoxy-5-nitrobenzoic acid
SMILESCOc1cc([N+](=O)[O-])c(OC)c(C(=O)O)c1OC
InChIInChI=1S/C10H11NO7/c1-16-6-4-5(11(14)15)8(17-2)7(10(12)13)9(6)18-3/h4H,1-3H3,(H,12,13)
InChIKeyJIHHTSCEGGXLMT-UHFFFAOYSA-N
XLogP1.32
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2,3,6-trimethoxy-5-nitrobenzoic acid?
The IUPAC name of 2,3,6-trimethoxy-5-nitrobenzoic acid (CID 10801121) is 2,3,6-trimethoxy-5-nitrobenzoic acid.
What is the SMILES notation for 2,3,6-trimethoxy-5-nitrobenzoic acid?
The canonical SMILES for 2,3,6-trimethoxy-5-nitrobenzoic acid is COc1cc([N+](=O)[O-])c(OC)c(C(=O)O)c1OC.
What is the InChIKey of 2,3,6-trimethoxy-5-nitrobenzoic acid?
The InChIKey is JIHHTSCEGGXLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO7/c1-16-6-4-5(11(14)15)8(17-2)7(10(12)13)9(6)18-3/h4H,1-3H3,(H,12,13).
What are the key properties of 2,3,6-trimethoxy-5-nitrobenzoic acid?
2,3,6-trimethoxy-5-nitrobenzoic acid has a molecular weight of 257.20 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6-trimethoxy-5-nitrobenzoic acid is sourced from PubChem (CID 10801121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).