2-[(4-nitrobenzoyl)amino]acetic acid

C9H8N2O5 — CID 17549

IUPAC2-[(4-nitrobenzoyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8N2O5/c12-8(13)5-10-9(14)6-1-3-7(4-2-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13)
InChIKeyXCMUCRMMVDSVEL-UHFFFAOYSA-N
MW224.17 g/mol
LogP0.41
Rot. Bonds4

About 2-[(4-nitrobenzoyl)amino]acetic acid

2-[(4-nitrobenzoyl)amino]acetic acid (PubChem CID 17549) has the molecular formula C9H8N2O5 and a molecular weight of 224.17 g/mol. Its IUPAC name is 2-[(4-nitrobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-nitrobenzoyl)amino]acetic acid
PubChem CID17549
Molecular FormulaC9H8N2O5
Molecular Weight224.17 g/mol
Exact Mass224.04
IUPAC Name2-[(4-nitrobenzoyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H8N2O5/c12-8(13)5-10-9(14)6-1-3-7(4-2-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13)
InChIKeyXCMUCRMMVDSVEL-UHFFFAOYSA-N
XLogP0.41
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 50.41
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 2-[(4-nitrobenzoyl)amino]acetic acid?
The IUPAC name of 2-[(4-nitrobenzoyl)amino]acetic acid (CID 17549) is 2-[(4-nitrobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-nitrobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[(4-nitrobenzoyl)amino]acetic acid is O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(4-nitrobenzoyl)amino]acetic acid?
The InChIKey is XCMUCRMMVDSVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O5/c12-8(13)5-10-9(14)6-1-3-7(4-2-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13).
What are the key properties of 2-[(4-nitrobenzoyl)amino]acetic acid?
2-[(4-nitrobenzoyl)amino]acetic acid has a molecular weight of 224.17 g/mol, XLogP of 0.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrobenzoyl)amino]acetic acid is sourced from PubChem (CID 17549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).