(2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate

C16H18N4O8 — CID 87531206

IUPAC(2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate
SMILESNC(CCCCC(=O)ON1C(=O)CCC1=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O8/c17-12(11-6-5-10(19(24)25)9-13(11)20(26)27)3-1-2-4-16(23)28-18-14(21)7-8-15(18)22/h5-6,9,12H,1-4,7-8,17H2
InChIKeyDGFZCVHLKBGWSU-UHFFFAOYSA-N
MW394.34 g/mol
LogP1.67
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate

(2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate (PubChem CID 87531206) has the molecular formula C16H18N4O8 and a molecular weight of 394.34 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate
PubChem CID87531206
Molecular FormulaC16H18N4O8
Molecular Weight394.34 g/mol
Exact Mass394.11
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate
SMILESNC(CCCCC(=O)ON1C(=O)CCC1=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O8/c17-12(11-6-5-10(19(24)25)9-13(11)20(26)27)3-1-2-4-16(23)28-18-14(21)7-8-15(18)22/h5-6,9,12H,1-4,7-8,17H2
InChIKeyDGFZCVHLKBGWSU-UHFFFAOYSA-N
XLogP1.67
TPSA175.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 (2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate (CID 87531206) is (2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate is NC(CCCCC(=O)ON1C(=O)CCC1=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate?
The InChIKey is DGFZCVHLKBGWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O8/c17-12(11-6-5-10(19(24)25)9-13(11)20(26)27)3-1-2-4-16(23)28-18-14(21)7-8-15(18)22/h5-6,9,12H,1-4,7-8,17H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate?
(2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate has a molecular weight of 394.34 g/mol, XLogP of 1.67, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 6-amino-6-(2,4-dinitrophenyl)hexanoate is sourced from PubChem (CID 87531206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).