3-hydroxy-4-methoxy-5-nitrobenzoic acid

C8H7NO6 — CID 12928012

IUPAC3-hydroxy-4-methoxy-5-nitrobenzoic acid
SMILESCOc1c(O)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO6/c1-15-7-5(9(13)14)2-4(8(11)12)3-6(7)10/h2-3,10H,1H3,(H,11,12)
InChIKeyYJNZVXWSDLXUFD-UHFFFAOYSA-N
MW213.14 g/mol
LogP1.01
Rot. Bonds3

About 3-hydroxy-4-methoxy-5-nitrobenzoic acid

3-hydroxy-4-methoxy-5-nitrobenzoic acid (PubChem CID 12928012) has the molecular formula C8H7NO6 and a molecular weight of 213.14 g/mol. Its IUPAC name is 3-hydroxy-4-methoxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-hydroxy-4-methoxy-5-nitrobenzoic acid
PubChem CID12928012
Molecular FormulaC8H7NO6
Molecular Weight213.14 g/mol
Exact Mass213.03
IUPAC Name3-hydroxy-4-methoxy-5-nitrobenzoic acid
SMILESCOc1c(O)cc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO6/c1-15-7-5(9(13)14)2-4(8(11)12)3-6(7)10/h2-3,10H,1H3,(H,11,12)
InChIKeyYJNZVXWSDLXUFD-UHFFFAOYSA-N
XLogP1.01
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.14
LogP ≤ 51.01
H-Bond Donors ≤ 52
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 3-hydroxy-4-methoxy-5-nitrobenzoic acid?
The IUPAC name of 3-hydroxy-4-methoxy-5-nitrobenzoic acid (CID 12928012) is 3-hydroxy-4-methoxy-5-nitrobenzoic acid.
What is the SMILES notation for 3-hydroxy-4-methoxy-5-nitrobenzoic acid?
The canonical SMILES for 3-hydroxy-4-methoxy-5-nitrobenzoic acid is COc1c(O)cc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 3-hydroxy-4-methoxy-5-nitrobenzoic acid?
The InChIKey is YJNZVXWSDLXUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO6/c1-15-7-5(9(13)14)2-4(8(11)12)3-6(7)10/h2-3,10H,1H3,(H,11,12).
What are the key properties of 3-hydroxy-4-methoxy-5-nitrobenzoic acid?
3-hydroxy-4-methoxy-5-nitrobenzoic acid has a molecular weight of 213.14 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methoxy-5-nitrobenzoic acid is sourced from PubChem (CID 12928012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).