3-(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide

C10H14N2O3 — CID 139747983

IUPAC3-(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide
SMILESCC(C)CCC1=CC(=O)N(C(N)=O)C1=O
InChIInChI=1S/C10H14N2O3/c1-6(2)3-4-7-5-8(13)12(9(7)14)10(11)15/h5-6H,3-4H2,1-2H3,(H2,11,15)
InChIKeyBCMUTRVZDBYCNV-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.80
Rot. Bonds3

About 3-(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide

3-(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide (PubChem CID 139747983) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is 3-(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide.

Molecular Properties

Compound Name3-(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide
PubChem CID139747983
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name3-(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide
SMILESCC(C)CCC1=CC(=O)N(C(N)=O)C1=O
InChIInChI=1S/C10H14N2O3/c1-6(2)3-4-7-5-8(13)12(9(7)14)10(11)15/h5-6H,3-4H2,1-2H3,(H2,11,15)
InChIKeyBCMUTRVZDBYCNV-UHFFFAOYSA-N
XLogP0.80
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.80
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

Urea, 1-(2-ethylideneheptanoyl)-
CID 6366651
Urea, 1-(2-ethylidene-3-methylhexanoyl)-
CID 6366652
Urea, 1-(2-ethylidenehexanoyl)-
CID 6437787
Urea, 1-(2-ethylidenevaleryl)-
CID 24847543
N-Carbamoyl-2-ethylidenehexanamide
CID 113609
3-(3-Methylbutyl)pyrrole-2,5-dione
CID 68721787
N-carbamoyl-N-prop-2-enoylcyclohex-3-ene-1-carboxamide
CID 89092578
3-Pentan-2-ylpyrrole-2,5-dione
CID 121483298
3-Hexan-3-ylpyrrole-2,5-dione
CID 121483330
3-(2,3-Dimethylbutyl)pyrrole-2,5-dione
CID 121483335
3-(2-Methylbutyl)pyrrole-2,5-dione
CID 121483352
N-carbamoyl-5-[(E)-pent-3-enyl]cyclopenta-1,4-diene-1-carboxamide
CID 124128526

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide?
The IUPAC name of 3-(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide (CID 139747983) is 3-(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide.
What is the SMILES notation for 3-(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide?
The canonical SMILES for 3-(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide is CC(C)CCC1=CC(=O)N(C(N)=O)C1=O.
What is the InChIKey of 3-(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide?
The InChIKey is BCMUTRVZDBYCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-6(2)3-4-7-5-8(13)12(9(7)14)10(11)15/h5-6H,3-4H2,1-2H3,(H2,11,15).
What are the key properties of 3-(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide?
3-(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide has a molecular weight of 210.23 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-2,5-dioxopyrrole-1-carboxamide is sourced from PubChem (CID 139747983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).