1-acetyl-3,4-dimethyl-6-methylidenepiperazine-2,5-dione

C9H12N2O3 — CID 85271947

IUPAC1-acetyl-3,4-dimethyl-6-methylidenepiperazine-2,5-dione
SMILESC=C1C(=O)N(C)C(C)C(=O)N1C(C)=O
InChIInChI=1S/C9H12N2O3/c1-5-9(14)11(7(3)12)6(2)8(13)10(5)4/h5H,2H2,1,3-4H3
InChIKeyPSZUUIZBLXNXMW-UHFFFAOYSA-N
MW196.21 g/mol
LogP-0.26
Rot. Bonds

About 1-acetyl-3,4-dimethyl-6-methylidenepiperazine-2,5-dione

1-acetyl-3,4-dimethyl-6-methylidenepiperazine-2,5-dione (PubChem CID 85271947) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 1-acetyl-3,4-dimethyl-6-methylidenepiperazine-2,5-dione.

Molecular Properties

Compound Name1-acetyl-3,4-dimethyl-6-methylidenepiperazine-2,5-dione
PubChem CID85271947
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name1-acetyl-3,4-dimethyl-6-methylidenepiperazine-2,5-dione
SMILESC=C1C(=O)N(C)C(C)C(=O)N1C(C)=O
InChIInChI=1S/C9H12N2O3/c1-5-9(14)11(7(3)12)6(2)8(13)10(5)4/h5H,2H2,1,3-4H3
InChIKeyPSZUUIZBLXNXMW-UHFFFAOYSA-N
XLogP-0.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 5-0.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,4-Diacetyl-3-methylidenepiperazine-2,5-dione
CID 15228669
4-(2-Fluoroethyl)-3-methylidene-1-propan-2-ylpiperazin-2-one
CID 158051122
4-(3-Fluoropropyl)-3-methylidene-1-propan-2-ylpiperazin-2-one
CID 158051128
1-(2-Fluoroethyl)-3-methylidene-4-propan-2-ylpiperazin-2-one
CID 161528278
1-(3-Fluoropropyl)-3-methylidene-4-propan-2-ylpiperazin-2-one
CID 161528285
(6S)-1,6-dimethyl-3-methylidenepiperazine-2,5-dione
CID 10534880
(3S)-1,4-diacetyl-3-methyl-6-methylidenepiperazine-2,5-dione
CID 10680630
1-Acetyl-3-methylene-4-methylpiperazine-2,5-dione
CID 15326349
1,4-Dimethyl-3-methylidenepiperazin-2-one
CID 58748682
6-Methylidene-1-propan-2-ylpiperazine-2,5-dione
CID 69578376
(3Z)-3-ethylidene-4,6-dimethyl-1-propan-2-ylpiperazin-2-one
CID 89063960
(3Z)-3-ethylidene-1,4,6-trimethylpiperazin-2-one
CID 89194292

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3,4-dimethyl-6-methylidenepiperazine-2,5-dione?
The IUPAC name of 1-acetyl-3,4-dimethyl-6-methylidenepiperazine-2,5-dione (CID 85271947) is 1-acetyl-3,4-dimethyl-6-methylidenepiperazine-2,5-dione.
What is the SMILES notation for 1-acetyl-3,4-dimethyl-6-methylidenepiperazine-2,5-dione?
The canonical SMILES for 1-acetyl-3,4-dimethyl-6-methylidenepiperazine-2,5-dione is C=C1C(=O)N(C)C(C)C(=O)N1C(C)=O.
What is the InChIKey of 1-acetyl-3,4-dimethyl-6-methylidenepiperazine-2,5-dione?
The InChIKey is PSZUUIZBLXNXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-5-9(14)11(7(3)12)6(2)8(13)10(5)4/h5H,2H2,1,3-4H3.
What are the key properties of 1-acetyl-3,4-dimethyl-6-methylidenepiperazine-2,5-dione?
1-acetyl-3,4-dimethyl-6-methylidenepiperazine-2,5-dione has a molecular weight of 196.21 g/mol, XLogP of -0.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3,4-dimethyl-6-methylidenepiperazine-2,5-dione is sourced from PubChem (CID 85271947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).