3-tert-butyl-4-(2-nitrosoethylamino)cyclobut-3-ene-1,2-dione

C10H14N2O3 — CID 155599652

IUPAC3-tert-butyl-4-(2-nitrosoethylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)c1c(NCCN=O)c(=O)c1=O
InChIInChI=1S/C10H14N2O3/c1-10(2,3)6-7(9(14)8(6)13)11-4-5-12-15/h11H,4-5H2,1-3H3
InChIKeyQOESSAWCCJFSQH-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.76
Rot. Bonds4

About 3-tert-butyl-4-(2-nitrosoethylamino)cyclobut-3-ene-1,2-dione

3-tert-butyl-4-(2-nitrosoethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 155599652) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-tert-butyl-4-(2-nitrosoethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-tert-butyl-4-(2-nitrosoethylamino)cyclobut-3-ene-1,2-dione
PubChem CID155599652
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name3-tert-butyl-4-(2-nitrosoethylamino)cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)c1c(NCCN=O)c(=O)c1=O
InChIInChI=1S/C10H14N2O3/c1-10(2,3)6-7(9(14)8(6)13)11-4-5-12-15/h11H,4-5H2,1-3H3
InChIKeyQOESSAWCCJFSQH-UHFFFAOYSA-N
XLogP0.76
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-4-(2-nitrosoethylamino)cyclobut-3-ene-1,2-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(2-nitrosoethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-tert-butyl-4-(2-nitrosoethylamino)cyclobut-3-ene-1,2-dione (CID 155599652) is 3-tert-butyl-4-(2-nitrosoethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-tert-butyl-4-(2-nitrosoethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-tert-butyl-4-(2-nitrosoethylamino)cyclobut-3-ene-1,2-dione is CC(C)(C)c1c(NCCN=O)c(=O)c1=O.
What is the InChIKey of 3-tert-butyl-4-(2-nitrosoethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is QOESSAWCCJFSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-10(2,3)6-7(9(14)8(6)13)11-4-5-12-15/h11H,4-5H2,1-3H3.
What are the key properties of 3-tert-butyl-4-(2-nitrosoethylamino)cyclobut-3-ene-1,2-dione?
3-tert-butyl-4-(2-nitrosoethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 210.23 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(2-nitrosoethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 155599652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).