(2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate

C17H19N5O6 — CID 158500835

IUPAC(2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate
SMILES[N-]=[N+]=Nc1ccc(CCCCCCC(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N5O6/c18-20-19-13-8-7-12(14(11-13)22(26)27)5-3-1-2-4-6-17(25)28-21-15(23)9-10-16(21)24/h7-8,11H,1-6,9-10H2
InChIKeyHAIJPOPKYGUMDS-UHFFFAOYSA-N
MW389.37 g/mol
LogP3.64
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate

(2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate (PubChem CID 158500835) has the molecular formula C17H19N5O6 and a molecular weight of 389.37 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate
PubChem CID158500835
Molecular FormulaC17H19N5O6
Molecular Weight389.37 g/mol
Exact Mass389.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate
SMILES[N-]=[N+]=Nc1ccc(CCCCCCC(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C17H19N5O6/c18-20-19-13-8-7-12(14(11-13)22(26)27)5-3-1-2-4-6-17(25)28-21-15(23)9-10-16(21)24/h7-8,11H,1-6,9-10H2
InChIKeyHAIJPOPKYGUMDS-UHFFFAOYSA-N
XLogP3.64
TPSA155.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate (CID 158500835) is (2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate is [N-]=[N+]=Nc1ccc(CCCCCCC(=O)ON2C(=O)CCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate?
The InChIKey is HAIJPOPKYGUMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O6/c18-20-19-13-8-7-12(14(11-13)22(26)27)5-3-1-2-4-6-17(25)28-21-15(23)9-10-16(21)24/h7-8,11H,1-6,9-10H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate?
(2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate has a molecular weight of 389.37 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 7-(4-azido-2-nitrophenyl)heptanoate is sourced from PubChem (CID 158500835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).