2-acetamido-5-methoxy-4-nitrobenzoic acid

C10H10N2O6 — CID 21260351

IUPAC2-acetamido-5-methoxy-4-nitrobenzoic acid
SMILESCOc1cc(C(=O)O)c(NC(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O6/c1-5(13)11-7-4-8(12(16)17)9(18-2)3-6(7)10(14)15/h3-4H,1-2H3,(H,11,13)(H,14,15)
InChIKeyQWIICWOSUUZYES-UHFFFAOYSA-N
MW254.20 g/mol
LogP1.26
Rot. Bonds4

About 2-acetamido-5-methoxy-4-nitrobenzoic acid

2-acetamido-5-methoxy-4-nitrobenzoic acid (PubChem CID 21260351) has the molecular formula C10H10N2O6 and a molecular weight of 254.20 g/mol. Its IUPAC name is 2-acetamido-5-methoxy-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-acetamido-5-methoxy-4-nitrobenzoic acid
PubChem CID21260351
Molecular FormulaC10H10N2O6
Molecular Weight254.20 g/mol
Exact Mass254.05
IUPAC Name2-acetamido-5-methoxy-4-nitrobenzoic acid
SMILESCOc1cc(C(=O)O)c(NC(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H10N2O6/c1-5(13)11-7-4-8(12(16)17)9(18-2)3-6(7)10(14)15/h3-4H,1-2H3,(H,11,13)(H,14,15)
InChIKeyQWIICWOSUUZYES-UHFFFAOYSA-N
XLogP1.26
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.26
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 2-acetamido-5-methoxy-4-nitrobenzoic acid?
The IUPAC name of 2-acetamido-5-methoxy-4-nitrobenzoic acid (CID 21260351) is 2-acetamido-5-methoxy-4-nitrobenzoic acid.
What is the SMILES notation for 2-acetamido-5-methoxy-4-nitrobenzoic acid?
The canonical SMILES for 2-acetamido-5-methoxy-4-nitrobenzoic acid is COc1cc(C(=O)O)c(NC(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-acetamido-5-methoxy-4-nitrobenzoic acid?
The InChIKey is QWIICWOSUUZYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O6/c1-5(13)11-7-4-8(12(16)17)9(18-2)3-6(7)10(14)15/h3-4H,1-2H3,(H,11,13)(H,14,15).
What are the key properties of 2-acetamido-5-methoxy-4-nitrobenzoic acid?
2-acetamido-5-methoxy-4-nitrobenzoic acid has a molecular weight of 254.20 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-methoxy-4-nitrobenzoic acid is sourced from PubChem (CID 21260351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).