4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione

C12H14N4O5 — CID 66061586

IUPAC4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N1CC(=O)NC(=O)C1C
InChIInChI=1S/C12H14N4O5/c1-3-14-5-8(16(20)21)4-9(14)12(19)15-6-10(17)13-11(18)7(15)2/h4-5,7H,3,6H2,1-2H3,(H,13,17,18)
InChIKeyKLXOREYEGHLGHF-UHFFFAOYSA-N
MW294.27 g/mol
LogP-0.10
Rot. Bonds3

About 4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione

4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione (PubChem CID 66061586) has the molecular formula C12H14N4O5 and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione.

Molecular Properties

Compound Name4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione
PubChem CID66061586
Molecular FormulaC12H14N4O5
Molecular Weight294.27 g/mol
Exact Mass294.10
IUPAC Name4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione
SMILESCCn1cc([N+](=O)[O-])cc1C(=O)N1CC(=O)NC(=O)C1C
InChIInChI=1S/C12H14N4O5/c1-3-14-5-8(16(20)21)4-9(14)12(19)15-6-10(17)13-11(18)7(15)2/h4-5,7H,3,6H2,1-2H3,(H,13,17,18)
InChIKeyKLXOREYEGHLGHF-UHFFFAOYSA-N
XLogP-0.10
TPSA114.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-bromo-1-ethylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione
CID 66062932
4-(4-amino-1-ethylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione
CID 66063038
4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione
CID 66061545
(4-amino-2-methylpiperidin-1-yl)-(1-ethyl-4-nitropyrrol-2-yl)methanone
CID 115312251
3-methyl-4-(5-nitro-1H-pyrrole-2-carbonyl)piperazine-2,6-dione
CID 66063560
1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 43639675
(1-ethyl-4-nitropyrrol-2-yl)-piperazin-1-ylmethanone
CID 43639663
(1-ethyl-4-nitropyrrol-2-yl)-(4-hydroxypiperidin-1-yl)methanone
CID 43639715
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371291
4-(4-amino-1-methylpyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione
CID 66062263
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid
CID 64605995
(1-ethyl-4-nitropyrrol-2-yl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43639730

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione?
The IUPAC name of 4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione (CID 66061586) is 4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione.
What is the SMILES notation for 4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione?
The canonical SMILES for 4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione is CCn1cc([N+](=O)[O-])cc1C(=O)N1CC(=O)NC(=O)C1C.
What is the InChIKey of 4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione?
The InChIKey is KLXOREYEGHLGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O5/c1-3-14-5-8(16(20)21)4-9(14)12(19)15-6-10(17)13-11(18)7(15)2/h4-5,7H,3,6H2,1-2H3,(H,13,17,18).
What are the key properties of 4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione?
4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione has a molecular weight of 294.27 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-4-nitropyrrole-2-carbonyl)-3-methylpiperazine-2,6-dione is sourced from PubChem (CID 66061586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).