N-butyl-2,5-dioxopyrrole-1-carboxamide

C9H12N2O3 — CID 102248992

IUPACN-butyl-2,5-dioxopyrrole-1-carboxamide
SMILESCCCCNC(=O)N1C(=O)C=CC1=O
InChIInChI=1S/C9H12N2O3/c1-2-3-6-10-9(14)11-7(12)4-5-8(11)13/h4-5H,2-3,6H2,1H3,(H,10,14)
InChIKeyCOTUNYHPZRMXSE-UHFFFAOYSA-N
MW196.21 g/mol
LogP0.42
Rot. Bonds3

About N-butyl-2,5-dioxopyrrole-1-carboxamide

N-butyl-2,5-dioxopyrrole-1-carboxamide (PubChem CID 102248992) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is N-butyl-2,5-dioxopyrrole-1-carboxamide.

Molecular Properties

Compound NameN-butyl-2,5-dioxopyrrole-1-carboxamide
PubChem CID102248992
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC NameN-butyl-2,5-dioxopyrrole-1-carboxamide
SMILESCCCCNC(=O)N1C(=O)C=CC1=O
InChIInChI=1S/C9H12N2O3/c1-2-3-6-10-9(14)11-7(12)4-5-8(11)13/h4-5H,2-3,6H2,1H3,(H,10,14)
InChIKeyCOTUNYHPZRMXSE-UHFFFAOYSA-N
XLogP0.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1,3-dioxoisoindole-2-carboxamide
CID 154333492
N-butylaziridine-1-carboxamide
CID 55206947
N-butyl-2-methylaziridine-1-carboxamide
CID 91621648
4-(2,5-dioxopyrrol-1-yl)-N-hexylbutanamide
CID 90175962
1-(hexylamino)pyrrole-2,5-dione
CID 68628927
3-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-pentylpropanamide
CID 121327567
N-butyl-4-chloropyrazole-1-carboxamide
CID 17365614
butylcarbamic acid
CID 3026651
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
N-pentyl-2,5-dihydropyrrole-1-carboxamide
CID 3824227
N-hexyl-3-oxo-1H-pyrazole-2-carboxamide
CID 134846786
N-butyl-2-(4-oxo-1-pyridinyl)acetamide
CID 116622191

Frequently Asked Questions

What is the IUPAC name of N-butyl-2,5-dioxopyrrole-1-carboxamide?
The IUPAC name of N-butyl-2,5-dioxopyrrole-1-carboxamide (CID 102248992) is N-butyl-2,5-dioxopyrrole-1-carboxamide.
What is the SMILES notation for N-butyl-2,5-dioxopyrrole-1-carboxamide?
The canonical SMILES for N-butyl-2,5-dioxopyrrole-1-carboxamide is CCCCNC(=O)N1C(=O)C=CC1=O.
What is the InChIKey of N-butyl-2,5-dioxopyrrole-1-carboxamide?
The InChIKey is COTUNYHPZRMXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3/c1-2-3-6-10-9(14)11-7(12)4-5-8(11)13/h4-5H,2-3,6H2,1H3,(H,10,14).
What are the key properties of N-butyl-2,5-dioxopyrrole-1-carboxamide?
N-butyl-2,5-dioxopyrrole-1-carboxamide has a molecular weight of 196.21 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,5-dioxopyrrole-1-carboxamide is sourced from PubChem (CID 102248992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).