2-amino-2-(2,4-dinitrophenyl)hexanoic acid;1-hydroxypyrrolidine-2,5-dione

C16H20N4O9 — CID 86747325

IUPAC2-amino-2-(2,4-dinitrophenyl)hexanoic acid;1-hydroxypyrrolidine-2,5-dione
SMILESCCCCC(N)(C(=O)O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].O=C1CCC(=O)N1O
InChIInChI=1S/C12H15N3O6.C4H5NO3/c1-2-3-6-12(13,11(16)17)9-5-4-8(14(18)19)7-10(9)15(20)21;6-3-1-2-4(7)5(3)8/h4-5,7H,2-3,6,13H2,1H3,(H,16,17);8H,1-2H2
InChIKeyHAVDNDSXGDTNDJ-UHFFFAOYSA-N
MW412.36 g/mol
LogP1.46
Rot. Bonds7

About 2-amino-2-(2,4-dinitrophenyl)hexanoic acid;1-hydroxypyrrolidine-2,5-dione

2-amino-2-(2,4-dinitrophenyl)hexanoic acid;1-hydroxypyrrolidine-2,5-dione (PubChem CID 86747325) has the molecular formula C16H20N4O9 and a molecular weight of 412.36 g/mol. Its IUPAC name is 2-amino-2-(2,4-dinitrophenyl)hexanoic acid;1-hydroxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name2-amino-2-(2,4-dinitrophenyl)hexanoic acid;1-hydroxypyrrolidine-2,5-dione
PubChem CID86747325
Molecular FormulaC16H20N4O9
Molecular Weight412.36 g/mol
Exact Mass412.12
IUPAC Name2-amino-2-(2,4-dinitrophenyl)hexanoic acid;1-hydroxypyrrolidine-2,5-dione
SMILESCCCCC(N)(C(=O)O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].O=C1CCC(=O)N1O
InChIInChI=1S/C12H15N3O6.C4H5NO3/c1-2-3-6-12(13,11(16)17)9-5-4-8(14(18)19)7-10(9)15(20)21;6-3-1-2-4(7)5(3)8/h4-5,7H,2-3,6,13H2,1H3,(H,16,17);8H,1-2H2
InChIKeyHAVDNDSXGDTNDJ-UHFFFAOYSA-N
XLogP1.46
TPSA207.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2,4-dinitrophenyl)hexanoic acid;1-hydroxypyrrolidine-2,5-dione?
The IUPAC name of 2-amino-2-(2,4-dinitrophenyl)hexanoic acid;1-hydroxypyrrolidine-2,5-dione (CID 86747325) is 2-amino-2-(2,4-dinitrophenyl)hexanoic acid;1-hydroxypyrrolidine-2,5-dione.
What is the SMILES notation for 2-amino-2-(2,4-dinitrophenyl)hexanoic acid;1-hydroxypyrrolidine-2,5-dione?
The canonical SMILES for 2-amino-2-(2,4-dinitrophenyl)hexanoic acid;1-hydroxypyrrolidine-2,5-dione is CCCCC(N)(C(=O)O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].O=C1CCC(=O)N1O.
What is the InChIKey of 2-amino-2-(2,4-dinitrophenyl)hexanoic acid;1-hydroxypyrrolidine-2,5-dione?
The InChIKey is HAVDNDSXGDTNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O6.C4H5NO3/c1-2-3-6-12(13,11(16)17)9-5-4-8(14(18)19)7-10(9)15(20)21;6-3-1-2-4(7)5(3)8/h4-5,7H,2-3,6,13H2,1H3,(H,16,17);8H,1-2H2.
What are the key properties of 2-amino-2-(2,4-dinitrophenyl)hexanoic acid;1-hydroxypyrrolidine-2,5-dione?
2-amino-2-(2,4-dinitrophenyl)hexanoic acid;1-hydroxypyrrolidine-2,5-dione has a molecular weight of 412.36 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2,4-dinitrophenyl)hexanoic acid;1-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 86747325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).