3-methylbutyl 2-[1-(2,4-dinitrophenyl)-3-oxopiperazin-2-yl]acetate

C17H22N4O7 — CID 17079746

IUPAC3-methylbutyl 2-[1-(2,4-dinitrophenyl)-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CCOC(=O)CC1C(=O)NCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O7/c1-11(2)5-8-28-16(22)10-15-17(23)18-6-7-19(15)13-4-3-12(20(24)25)9-14(13)21(26)27/h3-4,9,11,15H,5-8,10H2,1-2H3,(H,18,23)
InChIKeyXUPLAJBLUCLEMU-UHFFFAOYSA-N
MW394.38 g/mol
LogP1.79
Rot. Bonds8

About 3-methylbutyl 2-[1-(2,4-dinitrophenyl)-3-oxopiperazin-2-yl]acetate

3-methylbutyl 2-[1-(2,4-dinitrophenyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 17079746) has the molecular formula C17H22N4O7 and a molecular weight of 394.38 g/mol. Its IUPAC name is 3-methylbutyl 2-[1-(2,4-dinitrophenyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-methylbutyl 2-[1-(2,4-dinitrophenyl)-3-oxopiperazin-2-yl]acetate
PubChem CID17079746
Molecular FormulaC17H22N4O7
Molecular Weight394.38 g/mol
Exact Mass394.15
IUPAC Name3-methylbutyl 2-[1-(2,4-dinitrophenyl)-3-oxopiperazin-2-yl]acetate
SMILESCC(C)CCOC(=O)CC1C(=O)NCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C17H22N4O7/c1-11(2)5-8-28-16(22)10-15-17(23)18-6-7-19(15)13-4-3-12(20(24)25)9-14(13)21(26)27/h3-4,9,11,15H,5-8,10H2,1-2H3,(H,18,23)
InChIKeyXUPLAJBLUCLEMU-UHFFFAOYSA-N
XLogP1.79
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 3-methylbutyl 2-[1-(2,4-dinitrophenyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-methylbutyl 2-[1-(2,4-dinitrophenyl)-3-oxopiperazin-2-yl]acetate (CID 17079746) is 3-methylbutyl 2-[1-(2,4-dinitrophenyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-methylbutyl 2-[1-(2,4-dinitrophenyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-methylbutyl 2-[1-(2,4-dinitrophenyl)-3-oxopiperazin-2-yl]acetate is CC(C)CCOC(=O)CC1C(=O)NCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-methylbutyl 2-[1-(2,4-dinitrophenyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is XUPLAJBLUCLEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O7/c1-11(2)5-8-28-16(22)10-15-17(23)18-6-7-19(15)13-4-3-12(20(24)25)9-14(13)21(26)27/h3-4,9,11,15H,5-8,10H2,1-2H3,(H,18,23).
What are the key properties of 3-methylbutyl 2-[1-(2,4-dinitrophenyl)-3-oxopiperazin-2-yl]acetate?
3-methylbutyl 2-[1-(2,4-dinitrophenyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 394.38 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 2-[1-(2,4-dinitrophenyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 17079746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).