4-acetamido-3-(2-nitroethyl)benzoic acid

C11H12N2O5 — CID 506090

IUPAC4-acetamido-3-(2-nitroethyl)benzoic acid
SMILESCC(=O)Nc1ccc(C(=O)O)cc1CC[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c1-7(14)12-10-3-2-9(11(15)16)6-8(10)4-5-13(17)18/h2-3,6H,4-5H2,1H3,(H,12,14)(H,15,16)
InChIKeyMOSSPTSCEXMSPA-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.16
Rot. Bonds5

About 4-acetamido-3-(2-nitroethyl)benzoic acid

4-acetamido-3-(2-nitroethyl)benzoic acid (PubChem CID 506090) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 4-acetamido-3-(2-nitroethyl)benzoic acid.

Molecular Properties

Compound Name4-acetamido-3-(2-nitroethyl)benzoic acid
PubChem CID506090
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name4-acetamido-3-(2-nitroethyl)benzoic acid
SMILESCC(=O)Nc1ccc(C(=O)O)cc1CC[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c1-7(14)12-10-3-2-9(11(15)16)6-8(10)4-5-13(17)18/h2-3,6H,4-5H2,1H3,(H,12,14)(H,15,16)
InChIKeyMOSSPTSCEXMSPA-UHFFFAOYSA-N
XLogP1.16
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-acetamido-3-(2-nitroethyl)benzoic acid?
The IUPAC name of 4-acetamido-3-(2-nitroethyl)benzoic acid (CID 506090) is 4-acetamido-3-(2-nitroethyl)benzoic acid.
What is the SMILES notation for 4-acetamido-3-(2-nitroethyl)benzoic acid?
The canonical SMILES for 4-acetamido-3-(2-nitroethyl)benzoic acid is CC(=O)Nc1ccc(C(=O)O)cc1CC[N+](=O)[O-].
What is the InChIKey of 4-acetamido-3-(2-nitroethyl)benzoic acid?
The InChIKey is MOSSPTSCEXMSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-7(14)12-10-3-2-9(11(15)16)6-8(10)4-5-13(17)18/h2-3,6H,4-5H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 4-acetamido-3-(2-nitroethyl)benzoic acid?
4-acetamido-3-(2-nitroethyl)benzoic acid has a molecular weight of 252.23 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-3-(2-nitroethyl)benzoic acid is sourced from PubChem (CID 506090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).