3-hydroxy-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione

C7H9NO3 — CID 11480563

IUPAC3-hydroxy-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)Nc1c(O)c(=O)c1=O
InChIInChI=1S/C7H9NO3/c1-3(2)8-4-5(9)7(11)6(4)10/h3,8-9H,1-2H3
InChIKeyFPSOLCPVMXRGCC-UHFFFAOYSA-N
MW155.15 g/mol
LogP-0.19
Rot. Bonds2

About 3-hydroxy-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione

3-hydroxy-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 11480563) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 3-hydroxy-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-hydroxy-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID11480563
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name3-hydroxy-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)Nc1c(O)c(=O)c1=O
InChIInChI=1S/C7H9NO3/c1-3(2)8-4-5(9)7(11)6(4)10/h3,8-9H,1-2H3
InChIKeyFPSOLCPVMXRGCC-UHFFFAOYSA-N
XLogP-0.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxy-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-hydroxy-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione (CID 11480563) is 3-hydroxy-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-hydroxy-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-hydroxy-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione is CC(C)Nc1c(O)c(=O)c1=O.
What is the InChIKey of 3-hydroxy-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is FPSOLCPVMXRGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-3(2)8-4-5(9)7(11)6(4)10/h3,8-9H,1-2H3.
What are the key properties of 3-hydroxy-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione?
3-hydroxy-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 155.15 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11480563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).