3-oxo-N-(1H-pyrrol-2-yl)butanamide

C8H10N2O2 — CID 115176190

IUPAC3-oxo-N-(1H-pyrrol-2-yl)butanamide
SMILESCC(=O)CC(=O)Nc1ccc[nH]1
InChIInChI=1S/C8H10N2O2/c1-6(11)5-8(12)10-7-3-2-4-9-7/h2-4,9H,5H2,1H3,(H,10,12)
InChIKeyYFTWKOUHLWSMCQ-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.93
Rot. Bonds3

About 3-oxo-N-(1H-pyrrol-2-yl)butanamide

3-oxo-N-(1H-pyrrol-2-yl)butanamide (PubChem CID 115176190) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-oxo-N-(1H-pyrrol-2-yl)butanamide.

Molecular Properties

Compound Name3-oxo-N-(1H-pyrrol-2-yl)butanamide
PubChem CID115176190
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name3-oxo-N-(1H-pyrrol-2-yl)butanamide
SMILESCC(=O)CC(=O)Nc1ccc[nH]1
InChIInChI=1S/C8H10N2O2/c1-6(11)5-8(12)10-7-3-2-4-9-7/h2-4,9H,5H2,1H3,(H,10,12)
InChIKeyYFTWKOUHLWSMCQ-UHFFFAOYSA-N
XLogP0.93
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-Methyl-1H-pyrrol-2-amine
CID 17805735
Azolyl isocyanate
CID 23062270
Ethyl 1H-pyrrol-2-ylcarbamate
CID 50742608
N-(1H-pyrrol-2-yl)formamide
CID 54492709
1H-pyrrol-2-ylcarbamic acid
CID 57129797
Acetylaminoazole
CID 57140748
Ureidopyrrole
CID 68657670
Pyrrolyl-pyrrolidinone
CID 70434181
2-Acetamido-3-cyanopyrrole
CID 129784005
5-fluoro-3-(1H-pyrrol-2-yl)-1H-pyrimidine-2,4-dione
CID 141273810
N,N-dipropylpyrrol-amine
CID 15480937
Pyrrolyl-pyrrolinon
CID 129635040

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-(1H-pyrrol-2-yl)butanamide?
The IUPAC name of 3-oxo-N-(1H-pyrrol-2-yl)butanamide (CID 115176190) is 3-oxo-N-(1H-pyrrol-2-yl)butanamide.
What is the SMILES notation for 3-oxo-N-(1H-pyrrol-2-yl)butanamide?
The canonical SMILES for 3-oxo-N-(1H-pyrrol-2-yl)butanamide is CC(=O)CC(=O)Nc1ccc[nH]1.
What is the InChIKey of 3-oxo-N-(1H-pyrrol-2-yl)butanamide?
The InChIKey is YFTWKOUHLWSMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-6(11)5-8(12)10-7-3-2-4-9-7/h2-4,9H,5H2,1H3,(H,10,12).
What are the key properties of 3-oxo-N-(1H-pyrrol-2-yl)butanamide?
3-oxo-N-(1H-pyrrol-2-yl)butanamide has a molecular weight of 166.18 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-(1H-pyrrol-2-yl)butanamide is sourced from PubChem (CID 115176190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).