3-methoxy-2-nitro-4-phenylmethoxybenzoic acid

C15H13NO6 — CID 561816

IUPAC3-methoxy-2-nitro-4-phenylmethoxybenzoic acid
SMILESCOc1c(OCc2ccccc2)ccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C15H13NO6/c1-21-14-12(22-9-10-5-3-2-4-6-10)8-7-11(15(17)18)13(14)16(19)20/h2-8H,9H2,1H3,(H,17,18)
InChIKeyAWQSWWDWMMXFIH-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.88
Rot. Bonds6

About 3-methoxy-2-nitro-4-phenylmethoxybenzoic acid

3-methoxy-2-nitro-4-phenylmethoxybenzoic acid (PubChem CID 561816) has the molecular formula C15H13NO6 and a molecular weight of 303.27 g/mol. Its IUPAC name is 3-methoxy-2-nitro-4-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name3-methoxy-2-nitro-4-phenylmethoxybenzoic acid
PubChem CID561816
Molecular FormulaC15H13NO6
Molecular Weight303.27 g/mol
Exact Mass303.07
IUPAC Name3-methoxy-2-nitro-4-phenylmethoxybenzoic acid
SMILESCOc1c(OCc2ccccc2)ccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C15H13NO6/c1-21-14-12(22-9-10-5-3-2-4-6-10)8-7-11(15(17)18)13(14)16(19)20/h2-8H,9H2,1H3,(H,17,18)
InChIKeyAWQSWWDWMMXFIH-UHFFFAOYSA-N
XLogP2.88
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.88
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 3-methoxy-2-nitro-4-phenylmethoxybenzoic acid?
The IUPAC name of 3-methoxy-2-nitro-4-phenylmethoxybenzoic acid (CID 561816) is 3-methoxy-2-nitro-4-phenylmethoxybenzoic acid.
What is the SMILES notation for 3-methoxy-2-nitro-4-phenylmethoxybenzoic acid?
The canonical SMILES for 3-methoxy-2-nitro-4-phenylmethoxybenzoic acid is COc1c(OCc2ccccc2)ccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-2-nitro-4-phenylmethoxybenzoic acid?
The InChIKey is AWQSWWDWMMXFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO6/c1-21-14-12(22-9-10-5-3-2-4-6-10)8-7-11(15(17)18)13(14)16(19)20/h2-8H,9H2,1H3,(H,17,18).
What are the key properties of 3-methoxy-2-nitro-4-phenylmethoxybenzoic acid?
3-methoxy-2-nitro-4-phenylmethoxybenzoic acid has a molecular weight of 303.27 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-nitro-4-phenylmethoxybenzoic acid is sourced from PubChem (CID 561816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).