3-methoxy-5-nitrobenzoic acid

C8H7NO5 — CID 5300212

IUPAC3-methoxy-5-nitrobenzoic acid
SMILESCOc1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)
InChIKeyQXIIPLXNJAJOMR-UHFFFAOYSA-N
MW197.15 g/mol
LogP1.30
Rot. Bonds3

About 3-methoxy-5-nitrobenzoic acid

3-methoxy-5-nitrobenzoic acid (PubChem CID 5300212) has the molecular formula C8H7NO5 and a molecular weight of 197.15 g/mol. Its IUPAC name is 3-methoxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-methoxy-5-nitrobenzoic acid
PubChem CID5300212
Molecular FormulaC8H7NO5
Molecular Weight197.15 g/mol
Exact Mass197.03
IUPAC Name3-methoxy-5-nitrobenzoic acid
SMILESCOc1cc(C(=O)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)
InChIKeyQXIIPLXNJAJOMR-UHFFFAOYSA-N
XLogP1.30
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.15
LogP ≤ 51.30
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-nitrobenzoic acid?
The IUPAC name of 3-methoxy-5-nitrobenzoic acid (CID 5300212) is 3-methoxy-5-nitrobenzoic acid.
What is the SMILES notation for 3-methoxy-5-nitrobenzoic acid?
The canonical SMILES for 3-methoxy-5-nitrobenzoic acid is COc1cc(C(=O)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-methoxy-5-nitrobenzoic acid?
The InChIKey is QXIIPLXNJAJOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11).
What are the key properties of 3-methoxy-5-nitrobenzoic acid?
3-methoxy-5-nitrobenzoic acid has a molecular weight of 197.15 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-nitrobenzoic acid is sourced from PubChem (CID 5300212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).