3-methyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione

C9H13NO2 — CID 71318871

IUPAC3-methyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione
SMILESC=C(C)C(=O)C(=O)N1CCCC1
InChIInChI=1S/C9H13NO2/c1-7(2)8(11)9(12)10-5-3-4-6-10/h1,3-6H2,2H3
InChIKeyTYAULQKUTZSPNY-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.75
Rot. Bonds2

About 3-methyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione

3-methyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione (PubChem CID 71318871) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-methyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione
PubChem CID71318871
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-methyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione
SMILESC=C(C)C(=O)C(=O)N1CCCC1
InChIInChI=1S/C9H13NO2/c1-7(2)8(11)9(12)10-5-3-4-6-10/h1,3-6H2,2H3
InChIKeyTYAULQKUTZSPNY-UHFFFAOYSA-N
XLogP0.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 89129366
ethene;1-pyrrolidin-1-ylethanone
CID 155736333
1-(4-acetylpiperazin-1-yl)-2-methylprop-2-en-1-one
CID 130117794
3-iodo-2-methyl-1-pyrrolidin-1-ylprop-2-en-1-one
CID 173171873
1-prop-1-en-2-ylpiperidine
CID 12570653
4-(2-methylprop-2-enoyl)piperazine-1-carbonyl chloride
CID 19349359
(Z)-4-(azocan-1-yl)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55168115
1-pyrrolidin-1-ylpentane-1,2,4-trione
CID 86731962
4-methyl-1-pyrrolidin-1-ylpent-3-ene-1,2-dione
CID 150340291
2-methyl-1-[10-(2-methylprop-2-enoyl)-1,8,9,10-tetrazabicyclo[6.1.1]decan-9-yl]prop-2-en-1-one
CID 139706968
1-(azetidin-1-yl)-3-methylbut-3-en-1-one
CID 155738166

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione?
The IUPAC name of 3-methyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione (CID 71318871) is 3-methyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione.
What is the SMILES notation for 3-methyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione?
The canonical SMILES for 3-methyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione is C=C(C)C(=O)C(=O)N1CCCC1.
What is the InChIKey of 3-methyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione?
The InChIKey is TYAULQKUTZSPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-7(2)8(11)9(12)10-5-3-4-6-10/h1,3-6H2,2H3.
What are the key properties of 3-methyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione?
3-methyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione has a molecular weight of 167.21 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-pyrrolidin-1-ylbut-3-ene-1,2-dione is sourced from PubChem (CID 71318871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).