4-(2,5-dimethoxyanilino)-3-nitrobenzoic acid

C15H14N2O6 — CID 12004577

IUPAC4-(2,5-dimethoxyanilino)-3-nitrobenzoic acid
SMILESCOc1ccc(OC)c(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O6/c1-22-10-4-6-14(23-2)12(8-10)16-11-5-3-9(15(18)19)7-13(11)17(20)21/h3-8,16H,1-2H3,(H,18,19)
InChIKeyBRHIFUVFSAURMI-UHFFFAOYSA-N
MW318.29 g/mol
LogP3.05
Rot. Bonds6

About 4-(2,5-dimethoxyanilino)-3-nitrobenzoic acid

4-(2,5-dimethoxyanilino)-3-nitrobenzoic acid (PubChem CID 12004577) has the molecular formula C15H14N2O6 and a molecular weight of 318.29 g/mol. Its IUPAC name is 4-(2,5-dimethoxyanilino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(2,5-dimethoxyanilino)-3-nitrobenzoic acid
PubChem CID12004577
Molecular FormulaC15H14N2O6
Molecular Weight318.29 g/mol
Exact Mass318.09
IUPAC Name4-(2,5-dimethoxyanilino)-3-nitrobenzoic acid
SMILESCOc1ccc(OC)c(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O6/c1-22-10-4-6-14(23-2)12(8-10)16-11-5-3-9(15(18)19)7-13(11)17(20)21/h3-8,16H,1-2H3,(H,18,19)
InChIKeyBRHIFUVFSAURMI-UHFFFAOYSA-N
XLogP3.05
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.05
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyanilino)-3-nitrobenzoic acid?
The IUPAC name of 4-(2,5-dimethoxyanilino)-3-nitrobenzoic acid (CID 12004577) is 4-(2,5-dimethoxyanilino)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(2,5-dimethoxyanilino)-3-nitrobenzoic acid?
The canonical SMILES for 4-(2,5-dimethoxyanilino)-3-nitrobenzoic acid is COc1ccc(OC)c(Nc2ccc(C(=O)O)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-(2,5-dimethoxyanilino)-3-nitrobenzoic acid?
The InChIKey is BRHIFUVFSAURMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6/c1-22-10-4-6-14(23-2)12(8-10)16-11-5-3-9(15(18)19)7-13(11)17(20)21/h3-8,16H,1-2H3,(H,18,19).
What are the key properties of 4-(2,5-dimethoxyanilino)-3-nitrobenzoic acid?
4-(2,5-dimethoxyanilino)-3-nitrobenzoic acid has a molecular weight of 318.29 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyanilino)-3-nitrobenzoic acid is sourced from PubChem (CID 12004577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).