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

C9H13NO2 — CID 58382092

IUPAC3-(dimethylamino)-4-propan-2-ylcyclobut-3-ene-1,2-dione
SMILESCC(C)c1c(N(C)C)c(=O)c1=O
InChIInChI=1S/C9H13NO2/c1-5(2)6-7(10(3)4)9(12)8(6)11/h5H,1-4H3
InChIKeyFCHBSCJMXXYZDW-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.47
Rot. Bonds2

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

3-(dimethylamino)-4-propan-2-ylcyclobut-3-ene-1,2-dione (PubChem CID 58382092) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-(dimethylamino)-4-propan-2-ylcyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(dimethylamino)-4-propan-2-ylcyclobut-3-ene-1,2-dione
PubChem CID58382092
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-(dimethylamino)-4-propan-2-ylcyclobut-3-ene-1,2-dione
SMILESCC(C)c1c(N(C)C)c(=O)c1=O
InChIInChI=1S/C9H13NO2/c1-5(2)6-7(10(3)4)9(12)8(6)11/h5H,1-4H3
InChIKeyFCHBSCJMXXYZDW-UHFFFAOYSA-N
XLogP0.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.47
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-(dimethylamino)-4-propan-2-ylcyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(dimethylamino)-4-propan-2-ylcyclobut-3-ene-1,2-dione (CID 58382092) is 3-(dimethylamino)-4-propan-2-ylcyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(dimethylamino)-4-propan-2-ylcyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(dimethylamino)-4-propan-2-ylcyclobut-3-ene-1,2-dione is CC(C)c1c(N(C)C)c(=O)c1=O.
What is the InChIKey of 3-(dimethylamino)-4-propan-2-ylcyclobut-3-ene-1,2-dione?
The InChIKey is FCHBSCJMXXYZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-5(2)6-7(10(3)4)9(12)8(6)11/h5H,1-4H3.
What are the key properties of 3-(dimethylamino)-4-propan-2-ylcyclobut-3-ene-1,2-dione?
3-(dimethylamino)-4-propan-2-ylcyclobut-3-ene-1,2-dione has a molecular weight of 167.21 g/mol, XLogP of 0.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-propan-2-ylcyclobut-3-ene-1,2-dione is sourced from PubChem (CID 58382092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).