5-ethoxy-4-methoxy-2-nitrobenzoic acid

C10H11NO6 — CID 4962728

IUPAC5-ethoxy-4-methoxy-2-nitrobenzoic acid
SMILESCCOc1cc(C(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H11NO6/c1-3-17-9-4-6(10(12)13)7(11(14)15)5-8(9)16-2/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyHVTHICJFQQKQDW-UHFFFAOYSA-N
MW241.20 g/mol
LogP1.70
Rot. Bonds5

About 5-ethoxy-4-methoxy-2-nitrobenzoic acid

5-ethoxy-4-methoxy-2-nitrobenzoic acid (PubChem CID 4962728) has the molecular formula C10H11NO6 and a molecular weight of 241.20 g/mol. Its IUPAC name is 5-ethoxy-4-methoxy-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-ethoxy-4-methoxy-2-nitrobenzoic acid
PubChem CID4962728
Molecular FormulaC10H11NO6
Molecular Weight241.20 g/mol
Exact Mass241.06
IUPAC Name5-ethoxy-4-methoxy-2-nitrobenzoic acid
SMILESCCOc1cc(C(=O)O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H11NO6/c1-3-17-9-4-6(10(12)13)7(11(14)15)5-8(9)16-2/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyHVTHICJFQQKQDW-UHFFFAOYSA-N
XLogP1.70
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.20
LogP ≤ 51.70
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 5-ethoxy-4-methoxy-2-nitrobenzoic acid?
The IUPAC name of 5-ethoxy-4-methoxy-2-nitrobenzoic acid (CID 4962728) is 5-ethoxy-4-methoxy-2-nitrobenzoic acid.
What is the SMILES notation for 5-ethoxy-4-methoxy-2-nitrobenzoic acid?
The canonical SMILES for 5-ethoxy-4-methoxy-2-nitrobenzoic acid is CCOc1cc(C(=O)O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 5-ethoxy-4-methoxy-2-nitrobenzoic acid?
The InChIKey is HVTHICJFQQKQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO6/c1-3-17-9-4-6(10(12)13)7(11(14)15)5-8(9)16-2/h4-5H,3H2,1-2H3,(H,12,13).
What are the key properties of 5-ethoxy-4-methoxy-2-nitrobenzoic acid?
5-ethoxy-4-methoxy-2-nitrobenzoic acid has a molecular weight of 241.20 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-methoxy-2-nitrobenzoic acid is sourced from PubChem (CID 4962728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).