3-methyl-4-(5-nitro-1H-pyrrole-2-carbonyl)piperazine-2,6-dione

C10H10N4O5 — CID 66063560

IUPAC3-methyl-4-(5-nitro-1H-pyrrole-2-carbonyl)piperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C10H10N4O5/c1-5-9(16)12-8(15)4-13(5)10(17)6-2-3-7(11-6)14(18)19/h2-3,5,11H,4H2,1H3,(H,12,15,16)
InChIKeyYSIJJLOTYNNVFR-UHFFFAOYSA-N
MW266.21 g/mol
LogP-0.59
Rot. Bonds2

About 3-methyl-4-(5-nitro-1H-pyrrole-2-carbonyl)piperazine-2,6-dione

3-methyl-4-(5-nitro-1H-pyrrole-2-carbonyl)piperazine-2,6-dione (PubChem CID 66063560) has the molecular formula C10H10N4O5 and a molecular weight of 266.21 g/mol. Its IUPAC name is 3-methyl-4-(5-nitro-1H-pyrrole-2-carbonyl)piperazine-2,6-dione.

Molecular Properties

Compound Name3-methyl-4-(5-nitro-1H-pyrrole-2-carbonyl)piperazine-2,6-dione
PubChem CID66063560
Molecular FormulaC10H10N4O5
Molecular Weight266.21 g/mol
Exact Mass266.07
IUPAC Name3-methyl-4-(5-nitro-1H-pyrrole-2-carbonyl)piperazine-2,6-dione
SMILESCC1C(=O)NC(=O)CN1C(=O)c1ccc([N+](=O)[O-])[nH]1
InChIInChI=1S/C10H10N4O5/c1-5-9(16)12-8(15)4-13(5)10(17)6-2-3-7(11-6)14(18)19/h2-3,5,11H,4H2,1H3,(H,12,15,16)
InChIKeyYSIJJLOTYNNVFR-UHFFFAOYSA-N
XLogP-0.59
TPSA125.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(5-nitro-1H-pyrrole-2-carbonyl)piperazine-2,6-dione?
The IUPAC name of 3-methyl-4-(5-nitro-1H-pyrrole-2-carbonyl)piperazine-2,6-dione (CID 66063560) is 3-methyl-4-(5-nitro-1H-pyrrole-2-carbonyl)piperazine-2,6-dione.
What is the SMILES notation for 3-methyl-4-(5-nitro-1H-pyrrole-2-carbonyl)piperazine-2,6-dione?
The canonical SMILES for 3-methyl-4-(5-nitro-1H-pyrrole-2-carbonyl)piperazine-2,6-dione is CC1C(=O)NC(=O)CN1C(=O)c1ccc([N+](=O)[O-])[nH]1.
What is the InChIKey of 3-methyl-4-(5-nitro-1H-pyrrole-2-carbonyl)piperazine-2,6-dione?
The InChIKey is YSIJJLOTYNNVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O5/c1-5-9(16)12-8(15)4-13(5)10(17)6-2-3-7(11-6)14(18)19/h2-3,5,11H,4H2,1H3,(H,12,15,16).
What are the key properties of 3-methyl-4-(5-nitro-1H-pyrrole-2-carbonyl)piperazine-2,6-dione?
3-methyl-4-(5-nitro-1H-pyrrole-2-carbonyl)piperazine-2,6-dione has a molecular weight of 266.21 g/mol, XLogP of -0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(5-nitro-1H-pyrrole-2-carbonyl)piperazine-2,6-dione is sourced from PubChem (CID 66063560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).