N-(2-cyclopenta-1,4-dien-1-ylpropyl)but-3-enamide

C12H17NO — CID 154974027

IUPACN-(2-cyclopenta-1,4-dien-1-ylpropyl)but-3-enamide
SMILESC=CCC(=O)NCC(C)C1=CCC=C1
InChIInChI=1S/C12H17NO/c1-3-6-12(14)13-9-10(2)11-7-4-5-8-11/h3-4,7-8,10H,1,5-6,9H2,2H3,(H,13,14)
InChIKeyNDUAMJFEMWIESB-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.20
Rot. Bonds5

About N-(2-cyclopenta-1,4-dien-1-ylpropyl)but-3-enamide

N-(2-cyclopenta-1,4-dien-1-ylpropyl)but-3-enamide (PubChem CID 154974027) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is N-(2-cyclopenta-1,4-dien-1-ylpropyl)but-3-enamide.

Molecular Properties

Compound NameN-(2-cyclopenta-1,4-dien-1-ylpropyl)but-3-enamide
PubChem CID154974027
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC NameN-(2-cyclopenta-1,4-dien-1-ylpropyl)but-3-enamide
SMILESC=CCC(=O)NCC(C)C1=CCC=C1
InChIInChI=1S/C12H17NO/c1-3-6-12(14)13-9-10(2)11-7-4-5-8-11/h3-4,7-8,10H,1,5-6,9H2,2H3,(H,13,14)
InChIKeyNDUAMJFEMWIESB-UHFFFAOYSA-N
XLogP2.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopenta-1,4-dien-1-ylpropyl)but-3-enamide?
The IUPAC name of N-(2-cyclopenta-1,4-dien-1-ylpropyl)but-3-enamide (CID 154974027) is N-(2-cyclopenta-1,4-dien-1-ylpropyl)but-3-enamide.
What is the SMILES notation for N-(2-cyclopenta-1,4-dien-1-ylpropyl)but-3-enamide?
The canonical SMILES for N-(2-cyclopenta-1,4-dien-1-ylpropyl)but-3-enamide is C=CCC(=O)NCC(C)C1=CCC=C1.
What is the InChIKey of N-(2-cyclopenta-1,4-dien-1-ylpropyl)but-3-enamide?
The InChIKey is NDUAMJFEMWIESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-6-12(14)13-9-10(2)11-7-4-5-8-11/h3-4,7-8,10H,1,5-6,9H2,2H3,(H,13,14).
What are the key properties of N-(2-cyclopenta-1,4-dien-1-ylpropyl)but-3-enamide?
N-(2-cyclopenta-1,4-dien-1-ylpropyl)but-3-enamide has a molecular weight of 191.27 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopenta-1,4-dien-1-ylpropyl)but-3-enamide is sourced from PubChem (CID 154974027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).