N-[2-(3-formylpyrrol-1-yl)ethyl]acetamide

C9H12N2O2 — CID 14235033

IUPACN-[2-(3-formylpyrrol-1-yl)ethyl]acetamide
SMILESCC(=O)NCCn1ccc(C=O)c1
InChIInChI=1S/C9H12N2O2/c1-8(13)10-3-5-11-4-2-9(6-11)7-12/h2,4,6-7H,3,5H2,1H3,(H,10,13)
InChIKeyCOJFWHYOQYESJH-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.44
Rot. Bonds4

About N-[2-(3-formylpyrrol-1-yl)ethyl]acetamide

N-[2-(3-formylpyrrol-1-yl)ethyl]acetamide (PubChem CID 14235033) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is N-[2-(3-formylpyrrol-1-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(3-formylpyrrol-1-yl)ethyl]acetamide
PubChem CID14235033
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC NameN-[2-(3-formylpyrrol-1-yl)ethyl]acetamide
SMILESCC(=O)NCCn1ccc(C=O)c1
InChIInChI=1S/C9H12N2O2/c1-8(13)10-3-5-11-4-2-9(6-11)7-12/h2,4,6-7H,3,5H2,1H3,(H,10,13)
InChIKeyCOJFWHYOQYESJH-UHFFFAOYSA-N
XLogP0.44
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-formylpyrrol-1-yl)ethyl]acetamide?
The IUPAC name of N-[2-(3-formylpyrrol-1-yl)ethyl]acetamide (CID 14235033) is N-[2-(3-formylpyrrol-1-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-(3-formylpyrrol-1-yl)ethyl]acetamide?
The canonical SMILES for N-[2-(3-formylpyrrol-1-yl)ethyl]acetamide is CC(=O)NCCn1ccc(C=O)c1.
What is the InChIKey of N-[2-(3-formylpyrrol-1-yl)ethyl]acetamide?
The InChIKey is COJFWHYOQYESJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-8(13)10-3-5-11-4-2-9(6-11)7-12/h2,4,6-7H,3,5H2,1H3,(H,10,13).
What are the key properties of N-[2-(3-formylpyrrol-1-yl)ethyl]acetamide?
N-[2-(3-formylpyrrol-1-yl)ethyl]acetamide has a molecular weight of 180.21 g/mol, XLogP of 0.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-formylpyrrol-1-yl)ethyl]acetamide is sourced from PubChem (CID 14235033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).