3-tert-butyl-2,5-dioxopyrrole-1-carboxamide

C9H12N2O3 — CID 139747973

IUPAC3-tert-butyl-2,5-dioxopyrrole-1-carboxamide
SMILESCC(C)(C)C1=CC(=O)N(C(N)=O)C1=O
InChIInChI=1S/C9H12N2O3/c1-9(2,3)5-4-6(12)11(7(5)13)8(10)14/h4H,1-3H3,(H2,10,14)
InChIKeyTUNTWNKWBHSCNK-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.41
Rot. Bonds

About 3-tert-butyl-2,5-dioxopyrrole-1-carboxamide

3-tert-butyl-2,5-dioxopyrrole-1-carboxamide (PubChem CID 139747973) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-tert-butyl-2,5-dioxopyrrole-1-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-2,5-dioxopyrrole-1-carboxamide
PubChem CID139747973
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-tert-butyl-2,5-dioxopyrrole-1-carboxamide
SMILESCC(C)(C)C1=CC(=O)N(C(N)=O)C1=O
InChIInChI=1S/C9H12N2O3/c1-9(2,3)5-4-6(12)11(7(5)13)8(10)14/h4H,1-3H3,(H2,10,14)
InChIKeyTUNTWNKWBHSCNK-UHFFFAOYSA-N
XLogP0.41
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cenestil
CID 6377520
Urea, 1-(2-tert-butylcrotonoyl)-
CID 6447723
1H-Pyrrole-2,5-dione, 3-(1,1-dimethylethyl)-
CID 12229417
3-(2-Methylpropyl)-2,5-dioxopyrrole-1-carboxamide
CID 139747969
2,5-Dioxo-3,4-di(propan-2-yl)pyrrole-1-carboxamide
CID 139747972
3,4-Bis(2,2-dimethylpropyl)-2,5-dioxopyrrole-1-carboxamide
CID 139747975
2,5-Dioxo-3-propan-2-ylpyrrole-1-carboxamide
CID 139747986
3-Ethyl-2,5-dioxopyrrole-1-carboxamide
CID 139747990
3-(2,2-Dimethylpropyl)-2,5-dioxopyrrole-1-carboxamide
CID 139747991
3,4-Diethyl-2,5-dioxopyrrole-1-carboxamide
CID 139747994
2,5-Dioxo-3-propylpyrrole-1-carboxamide
CID 139747999
3-Butan-2-yl-2,5-dioxopyrrole-1-carboxamide
CID 139748003

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,5-dioxopyrrole-1-carboxamide?
The IUPAC name of 3-tert-butyl-2,5-dioxopyrrole-1-carboxamide (CID 139747973) is 3-tert-butyl-2,5-dioxopyrrole-1-carboxamide.
What is the SMILES notation for 3-tert-butyl-2,5-dioxopyrrole-1-carboxamide?
The canonical SMILES for 3-tert-butyl-2,5-dioxopyrrole-1-carboxamide is CC(C)(C)C1=CC(=O)N(C(N)=O)C1=O.
What is the InChIKey of 3-tert-butyl-2,5-dioxopyrrole-1-carboxamide?
The InChIKey is TUNTWNKWBHSCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-9(2,3)5-4-6(12)11(7(5)13)8(10)14/h4H,1-3H3,(H2,10,14).
What are the key properties of 3-tert-butyl-2,5-dioxopyrrole-1-carboxamide?
3-tert-butyl-2,5-dioxopyrrole-1-carboxamide has a molecular weight of 196.21 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,5-dioxopyrrole-1-carboxamide is sourced from PubChem (CID 139747973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).