(3E)-1-methyl-3-(2-methylpropylidene)pyrrolidine-2,5-dione

C9H13NO2 — CID 121406175

IUPAC(3E)-1-methyl-3-(2-methylpropylidene)pyrrolidine-2,5-dione
SMILESCC(C)/C=C1\CC(=O)N(C)C1=O
InChIInChI=1S/C9H13NO2/c1-6(2)4-7-5-8(11)10(3)9(7)12/h4,6H,5H2,1-3H3/b7-4+
InChIKeyWCNNUIJAZABPNE-QPJJXVBHSA-N
MW167.21 g/mol
LogP0.96
Rot. Bonds1

About (3E)-1-methyl-3-(2-methylpropylidene)pyrrolidine-2,5-dione

(3E)-1-methyl-3-(2-methylpropylidene)pyrrolidine-2,5-dione (PubChem CID 121406175) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (3E)-1-methyl-3-(2-methylpropylidene)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-1-methyl-3-(2-methylpropylidene)pyrrolidine-2,5-dione
PubChem CID121406175
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(3E)-1-methyl-3-(2-methylpropylidene)pyrrolidine-2,5-dione
SMILESCC(C)/C=C1\CC(=O)N(C)C1=O
InChIInChI=1S/C9H13NO2/c1-6(2)4-7-5-8(11)10(3)9(7)12/h4,6H,5H2,1-3H3/b7-4+
InChIKeyWCNNUIJAZABPNE-QPJJXVBHSA-N
XLogP0.96
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-methyl-3-(2-methylpropylidene)pyrrolidine-2,5-dione?
The IUPAC name of (3E)-1-methyl-3-(2-methylpropylidene)pyrrolidine-2,5-dione (CID 121406175) is (3E)-1-methyl-3-(2-methylpropylidene)pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-1-methyl-3-(2-methylpropylidene)pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-1-methyl-3-(2-methylpropylidene)pyrrolidine-2,5-dione is CC(C)/C=C1\CC(=O)N(C)C1=O.
What is the InChIKey of (3E)-1-methyl-3-(2-methylpropylidene)pyrrolidine-2,5-dione?
The InChIKey is WCNNUIJAZABPNE-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H13NO2/c1-6(2)4-7-5-8(11)10(3)9(7)12/h4,6H,5H2,1-3H3/b7-4+.
What are the key properties of (3E)-1-methyl-3-(2-methylpropylidene)pyrrolidine-2,5-dione?
(3E)-1-methyl-3-(2-methylpropylidene)pyrrolidine-2,5-dione has a molecular weight of 167.21 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methyl-3-(2-methylpropylidene)pyrrolidine-2,5-dione is sourced from PubChem (CID 121406175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).