3-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione

C10H15NO2 — CID 54097532

IUPAC3-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(Nc1cc(=O)c1=O)C(C)(C)C
InChIInChI=1S/C10H15NO2/c1-6(10(2,3)4)11-7-5-8(12)9(7)13/h5-6,11H,1-4H3
InChIKeyMYEIAVIBUUTKFG-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.13
Rot. Bonds2

About 3-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione

3-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 54097532) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 3-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID54097532
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name3-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(Nc1cc(=O)c1=O)C(C)(C)C
InChIInChI=1S/C10H15NO2/c1-6(10(2,3)4)11-7-5-8(12)9(7)13/h5-6,11H,1-4H3
InChIKeyMYEIAVIBUUTKFG-UHFFFAOYSA-N
XLogP1.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-Amino-4-[(3-fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 140997522
3-[(3-Fluoro-3-methylbutan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 140997528
3-(Butylamino)cyclobut-3-ene-1,2-dione
CID 15723186
3-(2-Methylpropylamino)cyclobut-3-ene-1,2-dione
CID 11171097
3-(Propylamino)cyclobut-3-ene-1,2-dione
CID 17768421
3-(Ethylamino)cyclobut-3-ene-1,2-dione
CID 17840675
3-(Hexylamino)cyclobut-3-ene-1,2-dione
CID 20158849
3-[[(E)-but-2-enyl]amino]cyclobut-3-ene-1,2-dione
CID 20158862
3-(But-2-enylamino)cyclobut-3-ene-1,2-dione
CID 56620432
3-Amino-4-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 57056930
3-[2-Methylpropyl(tritio)amino]-4-tritiocyclobut-3-ene-1,2-dione
CID 57981953
3-Amino-4-[[(1S)-1,2-dimethylpropyl]amino]-3-cyclobutene-1,2-dione
CID 87564639

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione (CID 54097532) is 3-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione is CC(Nc1cc(=O)c1=O)C(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is MYEIAVIBUUTKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-6(10(2,3)4)11-7-5-8(12)9(7)13/h5-6,11H,1-4H3.
What are the key properties of 3-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione?
3-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 181.23 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutan-2-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 54097532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).