3-methyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione

C10H13NO2 — CID 23564124

IUPAC3-methyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
SMILESCc1c(N2CCCCC2)c(=O)c1=O
InChIInChI=1S/C10H13NO2/c1-7-8(10(13)9(7)12)11-5-3-2-4-6-11/h2-6H2,1H3
InChIKeyJPKXAJZMVFSOJR-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.58
Rot. Bonds1

About 3-methyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione

3-methyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione (PubChem CID 23564124) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-methyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-methyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
PubChem CID23564124
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-methyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
SMILESCc1c(N2CCCCC2)c(=O)c1=O
InChIInChI=1S/C10H13NO2/c1-7-8(10(13)9(7)12)11-5-3-2-4-6-11/h2-6H2,1H3
InChIKeyJPKXAJZMVFSOJR-UHFFFAOYSA-N
XLogP0.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-Cyclohexadiene-1,4-dione, 2-(diethylamino)-3,5,6-trimethyl-
CID 117032
3-[Methyl(propan-2-yl)amino]-4-(trifluoromethyl)cyclobut-3-ene-1,2-dione
CID 57982034
3-Tert-butyl-4-(1-piperidinyl)-3-cyclobutene-1,2-dione
CID 1803468
1-Methyl-3,4,6,7,8,9-hexahydroquinolizin-2-one
CID 10607132
3-Butyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
CID 10727707
3-(Dimethylamino)-4-piperidin-1-ylcyclobut-3-ene-1,2-dione
CID 13542480
3-Methyl-2-piperidin-1-ylcyclopent-2-en-1-one
CID 18185994
3-(Dimethylamino)-4-methylcyclobut-3-ene-1,2-dione
CID 22952982
3-Methyl-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 22952987
3-Methyl-4-morpholin-4-ylcyclobut-3-ene-1,2-dione
CID 22952989
[(2E)-2,4-dimethyl-3-[[methyl-(2-methyl-3,4-dioxocyclobuten-1-yl)amino]methyl]penta-2,4-dienylidene]tungsten
CID 23383744
3-Ethyl-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 57981977

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-methyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione (CID 23564124) is 3-methyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-methyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-methyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione is Cc1c(N2CCCCC2)c(=O)c1=O.
What is the InChIKey of 3-methyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione?
The InChIKey is JPKXAJZMVFSOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7-8(10(13)9(7)12)11-5-3-2-4-6-11/h2-6H2,1H3.
What are the key properties of 3-methyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione?
3-methyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione has a molecular weight of 179.22 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-piperidin-1-ylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 23564124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).