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

C8H11NO2 — CID 15723186

IUPAC3-(butylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCNc1cc(=O)c1=O
InChIInChI=1S/C8H11NO2/c1-2-3-4-9-6-5-7(10)8(6)11/h5,9H,2-4H2,1H3
InChIKeyCODMFIMCYMUKIC-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.49
Rot. Bonds4

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

3-(butylamino)cyclobut-3-ene-1,2-dione (PubChem CID 15723186) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 3-(butylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(butylamino)cyclobut-3-ene-1,2-dione
PubChem CID15723186
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name3-(butylamino)cyclobut-3-ene-1,2-dione
SMILESCCCCNc1cc(=O)c1=O
InChIInChI=1S/C8H11NO2/c1-2-3-4-9-6-5-7(10)8(6)11/h5,9H,2-4H2,1H3
InChIKeyCODMFIMCYMUKIC-UHFFFAOYSA-N
XLogP0.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(butylamino)cyclobut-3-ene-1,2-dione (CID 15723186) is 3-(butylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(butylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(butylamino)cyclobut-3-ene-1,2-dione is CCCCNc1cc(=O)c1=O.
What is the InChIKey of 3-(butylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is CODMFIMCYMUKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-2-3-4-9-6-5-7(10)8(6)11/h5,9H,2-4H2,1H3.
What are the key properties of 3-(butylamino)cyclobut-3-ene-1,2-dione?
3-(butylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 153.18 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 15723186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).