N-(cyclopenta-1,4-dien-1-ylmethyl)-2-oxopropanamide

C9H11NO2 — CID 23532322

IUPACN-(cyclopenta-1,4-dien-1-ylmethyl)-2-oxopropanamide
SMILESCC(=O)C(=O)NCC1=CCC=C1
InChIInChI=1S/C9H11NO2/c1-7(11)9(12)10-6-8-4-2-3-5-8/h2,4-5H,3,6H2,1H3,(H,10,12)
InChIKeyIYVAMGDRSAWEFT-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.58
Rot. Bonds3

About N-(cyclopenta-1,4-dien-1-ylmethyl)-2-oxopropanamide

N-(cyclopenta-1,4-dien-1-ylmethyl)-2-oxopropanamide (PubChem CID 23532322) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is N-(cyclopenta-1,4-dien-1-ylmethyl)-2-oxopropanamide.

Molecular Properties

Compound NameN-(cyclopenta-1,4-dien-1-ylmethyl)-2-oxopropanamide
PubChem CID23532322
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC NameN-(cyclopenta-1,4-dien-1-ylmethyl)-2-oxopropanamide
SMILESCC(=O)C(=O)NCC1=CCC=C1
InChIInChI=1S/C9H11NO2/c1-7(11)9(12)10-6-8-4-2-3-5-8/h2,4-5H,3,6H2,1H3,(H,10,12)
InChIKeyIYVAMGDRSAWEFT-UHFFFAOYSA-N
XLogP0.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopenta-1,4-dien-1-ylmethyl)-2-oxopropanamide?
The IUPAC name of N-(cyclopenta-1,4-dien-1-ylmethyl)-2-oxopropanamide (CID 23532322) is N-(cyclopenta-1,4-dien-1-ylmethyl)-2-oxopropanamide.
What is the SMILES notation for N-(cyclopenta-1,4-dien-1-ylmethyl)-2-oxopropanamide?
The canonical SMILES for N-(cyclopenta-1,4-dien-1-ylmethyl)-2-oxopropanamide is CC(=O)C(=O)NCC1=CCC=C1.
What is the InChIKey of N-(cyclopenta-1,4-dien-1-ylmethyl)-2-oxopropanamide?
The InChIKey is IYVAMGDRSAWEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-7(11)9(12)10-6-8-4-2-3-5-8/h2,4-5H,3,6H2,1H3,(H,10,12).
What are the key properties of N-(cyclopenta-1,4-dien-1-ylmethyl)-2-oxopropanamide?
N-(cyclopenta-1,4-dien-1-ylmethyl)-2-oxopropanamide has a molecular weight of 165.19 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopenta-1,4-dien-1-ylmethyl)-2-oxopropanamide is sourced from PubChem (CID 23532322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).