3-(dimethylamino)-4-pentan-3-ylcyclobut-3-ene-1,2-dione

C11H17NO2 — CID 122451769

IUPAC3-(dimethylamino)-4-pentan-3-ylcyclobut-3-ene-1,2-dione
SMILESCCC(CC)c1c(N(C)C)c(=O)c1=O
InChIInChI=1S/C11H17NO2/c1-5-7(6-2)8-9(12(3)4)11(14)10(8)13/h7H,5-6H2,1-4H3
InChIKeyGYGIEYAHJQDNFI-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.25
Rot. Bonds4

About 3-(dimethylamino)-4-pentan-3-ylcyclobut-3-ene-1,2-dione

3-(dimethylamino)-4-pentan-3-ylcyclobut-3-ene-1,2-dione (PubChem CID 122451769) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 3-(dimethylamino)-4-pentan-3-ylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(dimethylamino)-4-pentan-3-ylcyclobut-3-ene-1,2-dione
PubChem CID122451769
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name3-(dimethylamino)-4-pentan-3-ylcyclobut-3-ene-1,2-dione
SMILESCCC(CC)c1c(N(C)C)c(=O)c1=O
InChIInChI=1S/C11H17NO2/c1-5-7(6-2)8-9(12(3)4)11(14)10(8)13/h7H,5-6H2,1-4H3
InChIKeyGYGIEYAHJQDNFI-UHFFFAOYSA-N
XLogP1.25
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.25
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-(Dimethylamino)-3,5,5-trimethylcyclohex-2-en-1-one
CID 93773
3-Tert-butyl-4-(diethylamino)-3-cyclobutene-1,2-dione
CID 1803465
3-Cyclobutyl-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 57981957
3-[Methyl(propan-2-yl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
CID 57981978
3-(1-Methylcyclobutyl)-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 57981990
3-Cyclopentyl-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 57982052
Carbanide;(3,4-dioxo-2-propan-2-ylcyclobuten-1-yl)-methylazanide;rhenium
CID 58009816
(3,4-Dioxo-2-propan-2-ylcyclobuten-1-yl)-methylazanide;rhenium
CID 58009857
3-(Dimethylamino)-4-propan-2-ylcyclobut-3-ene-1,2-dione
CID 58382092
3-[Ethyl(methyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
CID 58557785
3-Tert-butyl-4-[methyl(2-methylpropyl)amino]cyclobut-3-ene-1,2-dione
CID 59832917
3-Cyclopropyl-4-[methyl(2-methylpropyl)amino]cyclobut-3-ene-1,2-dione
CID 59832973

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-4-pentan-3-ylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(dimethylamino)-4-pentan-3-ylcyclobut-3-ene-1,2-dione (CID 122451769) is 3-(dimethylamino)-4-pentan-3-ylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(dimethylamino)-4-pentan-3-ylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(dimethylamino)-4-pentan-3-ylcyclobut-3-ene-1,2-dione is CCC(CC)c1c(N(C)C)c(=O)c1=O.
What is the InChIKey of 3-(dimethylamino)-4-pentan-3-ylcyclobut-3-ene-1,2-dione?
The InChIKey is GYGIEYAHJQDNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-5-7(6-2)8-9(12(3)4)11(14)10(8)13/h7H,5-6H2,1-4H3.
What are the key properties of 3-(dimethylamino)-4-pentan-3-ylcyclobut-3-ene-1,2-dione?
3-(dimethylamino)-4-pentan-3-ylcyclobut-3-ene-1,2-dione has a molecular weight of 195.26 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-pentan-3-ylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 122451769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).