4-(2-methoxyanilino)-3-nitrobenzoic acid

C14H12N2O5 — CID 7067128

IUPAC4-(2-methoxyanilino)-3-nitrobenzoic acid
SMILESCOc1ccccc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O5/c1-21-13-5-3-2-4-11(13)15-10-7-6-9(14(17)18)8-12(10)16(19)20/h2-8,15H,1H3,(H,17,18)
InChIKeyBIICCKPXLRXXQP-UHFFFAOYSA-N
MW288.26 g/mol
LogP3.05
Rot. Bonds5

About 4-(2-methoxyanilino)-3-nitrobenzoic acid

4-(2-methoxyanilino)-3-nitrobenzoic acid (PubChem CID 7067128) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 4-(2-methoxyanilino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(2-methoxyanilino)-3-nitrobenzoic acid
PubChem CID7067128
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name4-(2-methoxyanilino)-3-nitrobenzoic acid
SMILESCOc1ccccc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O5/c1-21-13-5-3-2-4-11(13)15-10-7-6-9(14(17)18)8-12(10)16(19)20/h2-8,15H,1H3,(H,17,18)
InChIKeyBIICCKPXLRXXQP-UHFFFAOYSA-N
XLogP3.05
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.05
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 4-(2-methoxyanilino)-3-nitrobenzoic acid?
The IUPAC name of 4-(2-methoxyanilino)-3-nitrobenzoic acid (CID 7067128) is 4-(2-methoxyanilino)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(2-methoxyanilino)-3-nitrobenzoic acid?
The canonical SMILES for 4-(2-methoxyanilino)-3-nitrobenzoic acid is COc1ccccc1Nc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methoxyanilino)-3-nitrobenzoic acid?
The InChIKey is BIICCKPXLRXXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-21-13-5-3-2-4-11(13)15-10-7-6-9(14(17)18)8-12(10)16(19)20/h2-8,15H,1H3,(H,17,18).
What are the key properties of 4-(2-methoxyanilino)-3-nitrobenzoic acid?
4-(2-methoxyanilino)-3-nitrobenzoic acid has a molecular weight of 288.26 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyanilino)-3-nitrobenzoic acid is sourced from PubChem (CID 7067128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).