3-methyl-4-[3-(4-nitroimidazol-1-yl)propanoyl]piperazine-2,6-dione

C11H13N5O5 — CID 66061360

IUPAC3-methyl-4-[3-(4-nitroimidazol-1-yl)propanoyl]piperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N5O5/c1-7-11(19)13-9(17)5-15(7)10(18)2-3-14-4-8(12-6-14)16(20)21/h4,6-7H,2-3,5H2,1H3,(H,13,17,19)
InChIKeyRLXSEFMCJZICBW-UHFFFAOYSA-N
MW295.25 g/mol
LogP-0.95
Rot. Bonds4

About 3-methyl-4-[3-(4-nitroimidazol-1-yl)propanoyl]piperazine-2,6-dione

3-methyl-4-[3-(4-nitroimidazol-1-yl)propanoyl]piperazine-2,6-dione (PubChem CID 66061360) has the molecular formula C11H13N5O5 and a molecular weight of 295.25 g/mol. Its IUPAC name is 3-methyl-4-[3-(4-nitroimidazol-1-yl)propanoyl]piperazine-2,6-dione.

Molecular Properties

Compound Name3-methyl-4-[3-(4-nitroimidazol-1-yl)propanoyl]piperazine-2,6-dione
PubChem CID66061360
Molecular FormulaC11H13N5O5
Molecular Weight295.25 g/mol
Exact Mass295.09
IUPAC Name3-methyl-4-[3-(4-nitroimidazol-1-yl)propanoyl]piperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N5O5/c1-7-11(19)13-9(17)5-15(7)10(18)2-3-14-4-8(12-6-14)16(20)21/h4,6-7H,2-3,5H2,1H3,(H,13,17,19)
InChIKeyRLXSEFMCJZICBW-UHFFFAOYSA-N
XLogP-0.95
TPSA127.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 3-methyl-4-[3-(4-nitroimidazol-1-yl)propanoyl]piperazine-2,6-dione?
The IUPAC name of 3-methyl-4-[3-(4-nitroimidazol-1-yl)propanoyl]piperazine-2,6-dione (CID 66061360) is 3-methyl-4-[3-(4-nitroimidazol-1-yl)propanoyl]piperazine-2,6-dione.
What is the SMILES notation for 3-methyl-4-[3-(4-nitroimidazol-1-yl)propanoyl]piperazine-2,6-dione?
The canonical SMILES for 3-methyl-4-[3-(4-nitroimidazol-1-yl)propanoyl]piperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)CCn1cnc([N+](=O)[O-])c1.
What is the InChIKey of 3-methyl-4-[3-(4-nitroimidazol-1-yl)propanoyl]piperazine-2,6-dione?
The InChIKey is RLXSEFMCJZICBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O5/c1-7-11(19)13-9(17)5-15(7)10(18)2-3-14-4-8(12-6-14)16(20)21/h4,6-7H,2-3,5H2,1H3,(H,13,17,19).
What are the key properties of 3-methyl-4-[3-(4-nitroimidazol-1-yl)propanoyl]piperazine-2,6-dione?
3-methyl-4-[3-(4-nitroimidazol-1-yl)propanoyl]piperazine-2,6-dione has a molecular weight of 295.25 g/mol, XLogP of -0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(4-nitroimidazol-1-yl)propanoyl]piperazine-2,6-dione is sourced from PubChem (CID 66061360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).