4-[acetamido(methyl)carbamoyl]benzoic acid

C11H12N2O4 — CID 166393736

IUPAC4-[acetamido(methyl)carbamoyl]benzoic acid
SMILESCC(=O)NN(C)C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12N2O4/c1-7(14)12-13(2)10(15)8-3-5-9(6-4-8)11(16)17/h3-6H,1-2H3,(H,12,14)(H,16,17)
InChIKeyPSQFGAPTBCKVBM-UHFFFAOYSA-N
MW236.23 g/mol
LogP0.51
Rot. Bonds2

About 4-[acetamido(methyl)carbamoyl]benzoic acid

4-[acetamido(methyl)carbamoyl]benzoic acid (PubChem CID 166393736) has the molecular formula C11H12N2O4 and a molecular weight of 236.23 g/mol. Its IUPAC name is 4-[acetamido(methyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name4-[acetamido(methyl)carbamoyl]benzoic acid
PubChem CID166393736
Molecular FormulaC11H12N2O4
Molecular Weight236.23 g/mol
Exact Mass236.08
IUPAC Name4-[acetamido(methyl)carbamoyl]benzoic acid
SMILESCC(=O)NN(C)C(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C11H12N2O4/c1-7(14)12-13(2)10(15)8-3-5-9(6-4-8)11(16)17/h3-6H,1-2H3,(H,12,14)(H,16,17)
InChIKeyPSQFGAPTBCKVBM-UHFFFAOYSA-N
XLogP0.51
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.23
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[acetamido(methyl)carbamoyl]benzoic acid?
The IUPAC name of 4-[acetamido(methyl)carbamoyl]benzoic acid (CID 166393736) is 4-[acetamido(methyl)carbamoyl]benzoic acid.
What is the SMILES notation for 4-[acetamido(methyl)carbamoyl]benzoic acid?
The canonical SMILES for 4-[acetamido(methyl)carbamoyl]benzoic acid is CC(=O)NN(C)C(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[acetamido(methyl)carbamoyl]benzoic acid?
The InChIKey is PSQFGAPTBCKVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O4/c1-7(14)12-13(2)10(15)8-3-5-9(6-4-8)11(16)17/h3-6H,1-2H3,(H,12,14)(H,16,17).
What are the key properties of 4-[acetamido(methyl)carbamoyl]benzoic acid?
4-[acetamido(methyl)carbamoyl]benzoic acid has a molecular weight of 236.23 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[acetamido(methyl)carbamoyl]benzoic acid is sourced from PubChem (CID 166393736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).