3-butan-2-yl-2,5-dioxopyrrole-1-carboxamide

C9H12N2O3 — CID 139748003

IUPAC3-butan-2-yl-2,5-dioxopyrrole-1-carboxamide
SMILESCCC(C)C1=CC(=O)N(C(N)=O)C1=O
InChIInChI=1S/C9H12N2O3/c1-3-5(2)6-4-7(12)11(8(6)13)9(10)14/h4-5H,3H2,1-2H3,(H2,10,14)
InChIKeyZWUIKYWVTWLURF-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.41
Rot. Bonds2

About 3-butan-2-yl-2,5-dioxopyrrole-1-carboxamide

3-butan-2-yl-2,5-dioxopyrrole-1-carboxamide (PubChem CID 139748003) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is 3-butan-2-yl-2,5-dioxopyrrole-1-carboxamide.

Molecular Properties

Compound Name3-butan-2-yl-2,5-dioxopyrrole-1-carboxamide
PubChem CID139748003
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Name3-butan-2-yl-2,5-dioxopyrrole-1-carboxamide
SMILESCCC(C)C1=CC(=O)N(C(N)=O)C1=O
InChIInChI=1S/C9H12N2O3/c1-3-5(2)6-4-7(12)11(8(6)13)9(10)14/h4-5H,3H2,1-2H3,(H2,10,14)
InChIKeyZWUIKYWVTWLURF-UHFFFAOYSA-N
XLogP0.41
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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-ethylidene-3-methylhexanoyl)-
CID 6366652
Urea, 1-(2-ethylidenevaleryl)-
CID 24847543
2-Isopropylcrotonoylurea
CID 99067
3-Butan-2-ylpyrrole-2,5-dione
CID 19910849
3-[(1-Carbamoyl-2,5-dioxopyrrol-3-yl)methyl]-2,5-dioxopyrrole-1-carboxamide
CID 23618677
N-carbamoyl-N-prop-2-enoylcyclohex-3-ene-1-carboxamide
CID 89092578
3-(2-Methylpropyl)-2,5-dioxopyrrole-1-carboxamide
CID 139747969
3,4-Bis(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide
CID 139747970
3-Tert-butyl-2,5-dioxopyrrole-1-carboxamide
CID 139747973
3-Octyl-2,5-dioxopyrrole-1-carboxamide
CID 139747978
3-Nonyl-2,5-dioxopyrrole-1-carboxamide
CID 139747979

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2,5-dioxopyrrole-1-carboxamide?
The IUPAC name of 3-butan-2-yl-2,5-dioxopyrrole-1-carboxamide (CID 139748003) is 3-butan-2-yl-2,5-dioxopyrrole-1-carboxamide.
What is the SMILES notation for 3-butan-2-yl-2,5-dioxopyrrole-1-carboxamide?
The canonical SMILES for 3-butan-2-yl-2,5-dioxopyrrole-1-carboxamide is CCC(C)C1=CC(=O)N(C(N)=O)C1=O.
What is the InChIKey of 3-butan-2-yl-2,5-dioxopyrrole-1-carboxamide?
The InChIKey is ZWUIKYWVTWLURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-3-5(2)6-4-7(12)11(8(6)13)9(10)14/h4-5H,3H2,1-2H3,(H2,10,14).
What are the key properties of 3-butan-2-yl-2,5-dioxopyrrole-1-carboxamide?
3-butan-2-yl-2,5-dioxopyrrole-1-carboxamide has a molecular weight of 196.21 g/mol, XLogP of 0.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2,5-dioxopyrrole-1-carboxamide is sourced from PubChem (CID 139748003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).