2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid

C15H11N3O7 — CID 607127

IUPAC2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid
SMILESO=C(NC(C(=O)O)c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O7/c19-14(16-13(15(20)21)9-4-2-1-3-5-9)10-6-11(17(22)23)8-12(7-10)18(24)25/h1-8,13H,(H,16,19)(H,20,21)
InChIKeyMIVUDAUOXJDARR-UHFFFAOYSA-N
MW345.27 g/mol
LogP2.06
Rot. Bonds6

About 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid

2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid (PubChem CID 607127) has the molecular formula C15H11N3O7 and a molecular weight of 345.27 g/mol. Its IUPAC name is 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid
PubChem CID607127
Molecular FormulaC15H11N3O7
Molecular Weight345.27 g/mol
Exact Mass345.06
IUPAC Name2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid
SMILESO=C(NC(C(=O)O)c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H11N3O7/c19-14(16-13(15(20)21)9-4-2-1-3-5-9)10-6-11(17(22)23)8-12(7-10)18(24)25/h1-8,13H,(H,16,19)(H,20,21)
InChIKeyMIVUDAUOXJDARR-UHFFFAOYSA-N
XLogP2.06
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid?
The IUPAC name of 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid (CID 607127) is 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid.
What is the SMILES notation for 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid?
The canonical SMILES for 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid is O=C(NC(C(=O)O)c1ccccc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid?
The InChIKey is MIVUDAUOXJDARR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O7/c19-14(16-13(15(20)21)9-4-2-1-3-5-9)10-6-11(17(22)23)8-12(7-10)18(24)25/h1-8,13H,(H,16,19)(H,20,21).
What are the key properties of 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid?
2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid has a molecular weight of 345.27 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 607127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).