3-[methyl(2-methylpropyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione

C12H19NO2 — CID 59832990

IUPAC3-[methyl(2-methylpropyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
SMILESCC(C)CN(C)c1c(C(C)C)c(=O)c1=O
InChIInChI=1S/C12H19NO2/c1-7(2)6-13(5)10-9(8(3)4)11(14)12(10)15/h7-8H,6H2,1-5H3
InChIKeyDNUDYLNORFWLQK-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.50
Rot. Bonds4

About 3-[methyl(2-methylpropyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione

3-[methyl(2-methylpropyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione (PubChem CID 59832990) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-[methyl(2-methylpropyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[methyl(2-methylpropyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
PubChem CID59832990
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-[methyl(2-methylpropyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione
SMILESCC(C)CN(C)c1c(C(C)C)c(=O)c1=O
InChIInChI=1S/C12H19NO2/c1-7(2)6-13(5)10-9(8(3)4)11(14)12(10)15/h7-8H,6H2,1-5H3
InChIKeyDNUDYLNORFWLQK-UHFFFAOYSA-N
XLogP1.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-methylpropyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[methyl(2-methylpropyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione (CID 59832990) is 3-[methyl(2-methylpropyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[methyl(2-methylpropyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[methyl(2-methylpropyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione is CC(C)CN(C)c1c(C(C)C)c(=O)c1=O.
What is the InChIKey of 3-[methyl(2-methylpropyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione?
The InChIKey is DNUDYLNORFWLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-7(2)6-13(5)10-9(8(3)4)11(14)12(10)15/h7-8H,6H2,1-5H3.
What are the key properties of 3-[methyl(2-methylpropyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione?
3-[methyl(2-methylpropyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione has a molecular weight of 209.29 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-methylpropyl)amino]-4-propan-2-ylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 59832990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).