3-(1,3-benzoxazol-6-ylamino)-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione

C15H13N3O3 — CID 175495917

IUPAC3-(1,3-benzoxazol-6-ylamino)-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccc3ncoc3c2)c(NC2CCC2)c1=O
InChIInChI=1S/C15H13N3O3/c19-14-12(17-8-2-1-3-8)13(15(14)20)18-9-4-5-10-11(6-9)21-7-16-10/h4-8,17-18H,1-3H2
InChIKeyKISLCJUDOPTRHY-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.13
Rot. Bonds4

About 3-(1,3-benzoxazol-6-ylamino)-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione

3-(1,3-benzoxazol-6-ylamino)-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione (PubChem CID 175495917) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-6-ylamino)-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(1,3-benzoxazol-6-ylamino)-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione
PubChem CID175495917
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name3-(1,3-benzoxazol-6-ylamino)-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(Nc2ccc3ncoc3c2)c(NC2CCC2)c1=O
InChIInChI=1S/C15H13N3O3/c19-14-12(17-8-2-1-3-8)13(15(14)20)18-9-4-5-10-11(6-9)21-7-16-10/h4-8,17-18H,1-3H2
InChIKeyKISLCJUDOPTRHY-UHFFFAOYSA-N
XLogP2.13
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,3-benzoxazol-6-ylamino)-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(1,3-benzoxazol-6-ylamino)-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione (CID 175495917) is 3-(1,3-benzoxazol-6-ylamino)-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(1,3-benzoxazol-6-ylamino)-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(1,3-benzoxazol-6-ylamino)-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione is O=c1c(Nc2ccc3ncoc3c2)c(NC2CCC2)c1=O.
What is the InChIKey of 3-(1,3-benzoxazol-6-ylamino)-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is KISLCJUDOPTRHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c19-14-12(17-8-2-1-3-8)13(15(14)20)18-9-4-5-10-11(6-9)21-7-16-10/h4-8,17-18H,1-3H2.
What are the key properties of 3-(1,3-benzoxazol-6-ylamino)-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione?
3-(1,3-benzoxazol-6-ylamino)-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 283.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-6-ylamino)-4-(cyclobutylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 175495917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).