3-(2-methylpropylamino)cyclobut-3-ene-1,2-dione

C8H11NO2 — CID 11171097

IUPAC3-(2-methylpropylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)CNc1cc(=O)c1=O
InChIInChI=1S/C8H11NO2/c1-5(2)4-9-6-3-7(10)8(6)11/h3,5,9H,4H2,1-2H3
InChIKeyPXHJGFHHWANXST-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.35
Rot. Bonds3

About 3-(2-methylpropylamino)cyclobut-3-ene-1,2-dione

3-(2-methylpropylamino)cyclobut-3-ene-1,2-dione (PubChem CID 11171097) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 3-(2-methylpropylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(2-methylpropylamino)cyclobut-3-ene-1,2-dione
PubChem CID11171097
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name3-(2-methylpropylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)CNc1cc(=O)c1=O
InChIInChI=1S/C8H11NO2/c1-5(2)4-9-6-3-7(10)8(6)11/h3,5,9H,4H2,1-2H3
InChIKeyPXHJGFHHWANXST-UHFFFAOYSA-N
XLogP0.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(but-2-enylamino)cyclobut-3-ene-1,2-dione
CID 56620432
3-[2-(dipropylamino)ethylamino]cyclobut-3-ene-1,2-dione
CID 155599638
3-[2-[methyl(propyl)amino]ethylamino]cyclobut-3-ene-1,2-dione
CID 156818276
4-bromo-2-ethyl-N-(2-methylpropyl)aniline
CID 81292281
2,3,5-trifluoro-N-(2-methylpropyl)aniline
CID 62811497
N-[2-(2-methylpropylamino)phenyl]formamide
CID 168653320
N-(2-methylpropyl)-2-methylsulfonylaniline
CID 43388031
N-(2-methylpropyl)-4-propan-2-yl-2-(trifluoromethyl)aniline
CID 53403796
4-methyl-3-(2-methylpropylamino)benzoic acid
CID 43727455
1-N,3-N-bis(2-methylpropyl)benzene-1,3-diamine
CID 86210277
1,3-dimethyl-6-(2-methylpropylamino)pyrimidine-2,4-dione
CID 777239
3,4-dimethyl-5-(2-methylpropylamino)benzenesulfonamide
CID 43684700

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(2-methylpropylamino)cyclobut-3-ene-1,2-dione (CID 11171097) is 3-(2-methylpropylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(2-methylpropylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(2-methylpropylamino)cyclobut-3-ene-1,2-dione is CC(C)CNc1cc(=O)c1=O.
What is the InChIKey of 3-(2-methylpropylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is PXHJGFHHWANXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-5(2)4-9-6-3-7(10)8(6)11/h3,5,9H,4H2,1-2H3.
What are the key properties of 3-(2-methylpropylamino)cyclobut-3-ene-1,2-dione?
3-(2-methylpropylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 153.18 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11171097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).