2-(1H-pyrrole-3-carbonyl)butanamide

C9H12N2O2 — CID 91294080

IUPAC2-(1H-pyrrole-3-carbonyl)butanamide
SMILESCCC(C(N)=O)C(=O)c1cc[nH]c1
InChIInChI=1S/C9H12N2O2/c1-2-7(9(10)13)8(12)6-3-4-11-5-6/h3-5,7,11H,2H2,1H3,(H2,10,13)
InChIKeyCREVZAQZTOISST-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.71
Rot. Bonds4

About 2-(1H-pyrrole-3-carbonyl)butanamide

2-(1H-pyrrole-3-carbonyl)butanamide (PubChem CID 91294080) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-(1H-pyrrole-3-carbonyl)butanamide.

Molecular Properties

Compound Name2-(1H-pyrrole-3-carbonyl)butanamide
PubChem CID91294080
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-(1H-pyrrole-3-carbonyl)butanamide
SMILESCCC(C(N)=O)C(=O)c1cc[nH]c1
InChIInChI=1S/C9H12N2O2/c1-2-7(9(10)13)8(12)6-3-4-11-5-6/h3-5,7,11H,2H2,1H3,(H2,10,13)
InChIKeyCREVZAQZTOISST-UHFFFAOYSA-N
XLogP0.71
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.71
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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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrole-3-carbonyl)butanamide?
The IUPAC name of 2-(1H-pyrrole-3-carbonyl)butanamide (CID 91294080) is 2-(1H-pyrrole-3-carbonyl)butanamide.
What is the SMILES notation for 2-(1H-pyrrole-3-carbonyl)butanamide?
The canonical SMILES for 2-(1H-pyrrole-3-carbonyl)butanamide is CCC(C(N)=O)C(=O)c1cc[nH]c1.
What is the InChIKey of 2-(1H-pyrrole-3-carbonyl)butanamide?
The InChIKey is CREVZAQZTOISST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-7(9(10)13)8(12)6-3-4-11-5-6/h3-5,7,11H,2H2,1H3,(H2,10,13).
What are the key properties of 2-(1H-pyrrole-3-carbonyl)butanamide?
2-(1H-pyrrole-3-carbonyl)butanamide has a molecular weight of 180.21 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrole-3-carbonyl)butanamide is sourced from PubChem (CID 91294080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).