2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid

C12H12N2O6 — CID 68898293

IUPAC2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid
SMILESO=C(O)C(=CNC(C[N+](=O)[O-])c1ccccc1)C(=O)O
InChIInChI=1S/C12H12N2O6/c15-11(16)9(12(17)18)6-13-10(7-14(19)20)8-4-2-1-3-5-8/h1-6,10,13H,7H2,(H,15,16)(H,17,18)
InChIKeyINTISPOSRUJQDS-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.65
Rot. Bonds7

About 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid

2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid (PubChem CID 68898293) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid
PubChem CID68898293
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid
SMILESO=C(O)C(=CNC(C[N+](=O)[O-])c1ccccc1)C(=O)O
InChIInChI=1S/C12H12N2O6/c15-11(16)9(12(17)18)6-13-10(7-14(19)20)8-4-2-1-3-5-8/h1-6,10,13H,7H2,(H,15,16)(H,17,18)
InChIKeyINTISPOSRUJQDS-UHFFFAOYSA-N
XLogP0.65
TPSA129.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid?
The IUPAC name of 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid (CID 68898293) is 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid.
What is the SMILES notation for 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid?
The canonical SMILES for 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid is O=C(O)C(=CNC(C[N+](=O)[O-])c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid?
The InChIKey is INTISPOSRUJQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c15-11(16)9(12(17)18)6-13-10(7-14(19)20)8-4-2-1-3-5-8/h1-6,10,13H,7H2,(H,15,16)(H,17,18).
What are the key properties of 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid?
2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid has a molecular weight of 280.24 g/mol, XLogP of 0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-nitro-1-phenylethyl)amino]methylidene]propanedioic acid is sourced from PubChem (CID 68898293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).