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

C9H10N2O — CID 106385791

IUPACN-(1H-pyrrol-3-ylmethyl)but-3-ynamide
SMILESC#CCC(=O)NCc1cc[nH]c1
InChIInChI=1S/C9H10N2O/c1-2-3-9(12)11-7-8-4-5-10-6-8/h1,4-6,10H,3,7H2,(H,11,12)
InChIKeyJEDOZRQPDCNNLZ-UHFFFAOYSA-N
MW162.19 g/mol
LogP0.65
Rot. Bonds3

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

N-(1H-pyrrol-3-ylmethyl)but-3-ynamide (PubChem CID 106385791) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is N-(1H-pyrrol-3-ylmethyl)but-3-ynamide.

Molecular Properties

Compound NameN-(1H-pyrrol-3-ylmethyl)but-3-ynamide
PubChem CID106385791
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC NameN-(1H-pyrrol-3-ylmethyl)but-3-ynamide
SMILESC#CCC(=O)NCc1cc[nH]c1
InChIInChI=1S/C9H10N2O/c1-2-3-9(12)11-7-8-4-5-10-6-8/h1,4-6,10H,3,7H2,(H,11,12)
InChIKeyJEDOZRQPDCNNLZ-UHFFFAOYSA-N
XLogP0.65
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-pyrrol-3-ylmethyl)pent-4-ynamide
CID 106385371
2-cyano-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 106384971
N-(1H-pyrrol-3-ylmethyl)propanamide
CID 110782638
N-(1H-pyrrol-3-ylmethyl)but-3-enamide
CID 106385805
5-bromo-N-(1H-pyrrol-3-ylmethyl)pentanamide
CID 106384569
3-methoxy-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106385639
N-[(4-methylphenyl)methyl]but-3-ynamide
CID 164657026
2-(cyclopropylamino)-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 106384770
7-amino-N-(1H-pyrrol-3-ylmethyl)heptanamide
CID 106384846
2-cyclobutyl-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 106385129
2-bromo-2-methyl-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106384571
3-amino-5,5-dimethyl-N-(1H-pyrrol-3-ylmethyl)hexanamide
CID 106384758

Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrrol-3-ylmethyl)but-3-ynamide?
The IUPAC name of N-(1H-pyrrol-3-ylmethyl)but-3-ynamide (CID 106385791) is N-(1H-pyrrol-3-ylmethyl)but-3-ynamide.
What is the SMILES notation for N-(1H-pyrrol-3-ylmethyl)but-3-ynamide?
The canonical SMILES for N-(1H-pyrrol-3-ylmethyl)but-3-ynamide is C#CCC(=O)NCc1cc[nH]c1.
What is the InChIKey of N-(1H-pyrrol-3-ylmethyl)but-3-ynamide?
The InChIKey is JEDOZRQPDCNNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-2-3-9(12)11-7-8-4-5-10-6-8/h1,4-6,10H,3,7H2,(H,11,12).
What are the key properties of N-(1H-pyrrol-3-ylmethyl)but-3-ynamide?
N-(1H-pyrrol-3-ylmethyl)but-3-ynamide has a molecular weight of 162.19 g/mol, XLogP of 0.65, 3 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-ynamide is sourced from PubChem (CID 106385791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).