N-(1H-pyrrol-3-ylmethyl)but-3-enamide

C9H12N2O — CID 106385805

IUPACN-(1H-pyrrol-3-ylmethyl)but-3-enamide
SMILESC=CCC(=O)NCc1cc[nH]c1
InChIInChI=1S/C9H12N2O/c1-2-3-9(12)11-7-8-4-5-10-6-8/h2,4-6,10H,1,3,7H2,(H,11,12)
InChIKeyBIFICJAHVIWQIZ-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.21
Rot. Bonds4

About N-(1H-pyrrol-3-ylmethyl)but-3-enamide

N-(1H-pyrrol-3-ylmethyl)but-3-enamide (PubChem CID 106385805) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is N-(1H-pyrrol-3-ylmethyl)but-3-enamide.

Molecular Properties

Compound NameN-(1H-pyrrol-3-ylmethyl)but-3-enamide
PubChem CID106385805
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC NameN-(1H-pyrrol-3-ylmethyl)but-3-enamide
SMILESC=CCC(=O)NCc1cc[nH]c1
InChIInChI=1S/C9H12N2O/c1-2-3-9(12)11-7-8-4-5-10-6-8/h2,4-6,10H,1,3,7H2,(H,11,12)
InChIKeyBIFICJAHVIWQIZ-UHFFFAOYSA-N
XLogP1.21
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-pyrrol-3-ylmethyl)propanamide
CID 110782638
N-(1H-pyrrol-3-ylmethyl)but-3-ynamide
CID 106385791
5-bromo-N-(1H-pyrrol-3-ylmethyl)pentanamide
CID 106384569
2-amino-N-(1H-pyrrol-3-ylmethyl)pent-4-enamide
CID 106384829
N-[[4-(hydroxymethyl)phenyl]methyl]but-3-enamide
CID 107231828
3-methyl-N-(1H-pyrrol-3-ylmethyl)but-2-enamide
CID 106385306
2-cyano-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 106384971
7-amino-N-(1H-pyrrol-3-ylmethyl)heptanamide
CID 106384846
N-(1H-pyrrol-3-ylmethyl)pent-4-ynamide
CID 106385371
3-methoxy-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106385639
2-(cyclopropylamino)-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 106384770
2-cyclobutyl-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 106385129

Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrrol-3-ylmethyl)but-3-enamide?
The IUPAC name of N-(1H-pyrrol-3-ylmethyl)but-3-enamide (CID 106385805) is N-(1H-pyrrol-3-ylmethyl)but-3-enamide.
What is the SMILES notation for N-(1H-pyrrol-3-ylmethyl)but-3-enamide?
The canonical SMILES for N-(1H-pyrrol-3-ylmethyl)but-3-enamide is C=CCC(=O)NCc1cc[nH]c1.
What is the InChIKey of N-(1H-pyrrol-3-ylmethyl)but-3-enamide?
The InChIKey is BIFICJAHVIWQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-2-3-9(12)11-7-8-4-5-10-6-8/h2,4-6,10H,1,3,7H2,(H,11,12).
What are the key properties of N-(1H-pyrrol-3-ylmethyl)but-3-enamide?
N-(1H-pyrrol-3-ylmethyl)but-3-enamide has a molecular weight of 164.21 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrrol-3-ylmethyl)but-3-enamide is sourced from PubChem (CID 106385805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).