2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid

C15H13NO7 — CID 175372250

IUPAC2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid
SMILESCOc1cc(Oc2ccccc2C(=O)O)cc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C15H13NO7/c1-21-12-7-9(8-13(22-2)14(12)16(19)20)23-11-6-4-3-5-10(11)15(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeySNSMZACUPZXUIZ-UHFFFAOYSA-N
MW319.27 g/mol
LogP3.10
Rot. Bonds6

About 2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid

2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid (PubChem CID 175372250) has the molecular formula C15H13NO7 and a molecular weight of 319.27 g/mol. Its IUPAC name is 2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid.

Molecular Properties

Compound Name2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid
PubChem CID175372250
Molecular FormulaC15H13NO7
Molecular Weight319.27 g/mol
Exact Mass319.07
IUPAC Name2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid
SMILESCOc1cc(Oc2ccccc2C(=O)O)cc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C15H13NO7/c1-21-12-7-9(8-13(22-2)14(12)16(19)20)23-11-6-4-3-5-10(11)15(17)18/h3-8H,1-2H3,(H,17,18)
InChIKeySNSMZACUPZXUIZ-UHFFFAOYSA-N
XLogP3.10
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 53.10
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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Related Compounds

3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021
3-(2-methoxyphenyl)-2-nitrobenzoic acid
CID 141393967
2-(4-nitrophenoxy)benzoic acid
CID 139059188
2-(3-bromo-5-nitrophenoxy)benzoic acid
CID 103588474
2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61311075
2-(3-cyano-2-nitrophenoxy)benzoic acid
CID 104720137
2-(2-nitrophenoxy)benzoic acid
CID 19922477
1,3,5-trimethoxy-2-nitrobenzene
CID 518903
3-(3-ethylphenoxy)-2-nitrobenzoic acid
CID 115540994
2-(2-methyl-3-nitrophenoxy)benzoic acid
CID 14920125
3-(3-bromo-5-fluorophenoxy)-2-nitrobenzoic acid
CID 115541075
3-(3-fluoro-4-methylphenoxy)-2-nitrobenzoic acid
CID 107168850

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid?
The IUPAC name of 2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid (CID 175372250) is 2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid.
What is the SMILES notation for 2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid?
The canonical SMILES for 2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid is COc1cc(Oc2ccccc2C(=O)O)cc(OC)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid?
The InChIKey is SNSMZACUPZXUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO7/c1-21-12-7-9(8-13(22-2)14(12)16(19)20)23-11-6-4-3-5-10(11)15(17)18/h3-8H,1-2H3,(H,17,18).
What are the key properties of 2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid?
2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid has a molecular weight of 319.27 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxy-4-nitrophenoxy)benzoic acid is sourced from PubChem (CID 175372250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).