2-(6-oxocyclohexa-2,4-dien-1-yl)butanamide

C10H13NO2 — CID 70579441

IUPAC2-(6-oxocyclohexa-2,4-dien-1-yl)butanamide
SMILESCCC(C(N)=O)C1C=CC=CC1=O
InChIInChI=1S/C10H13NO2/c1-2-7(10(11)13)8-5-3-4-6-9(8)12/h3-8H,2H2,1H3,(H2,11,13)
InChIKeyZVNJSOJGIHHFHI-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.81
Rot. Bonds3

About 2-(6-oxocyclohexa-2,4-dien-1-yl)butanamide

2-(6-oxocyclohexa-2,4-dien-1-yl)butanamide (PubChem CID 70579441) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-(6-oxocyclohexa-2,4-dien-1-yl)butanamide.

Molecular Properties

Compound Name2-(6-oxocyclohexa-2,4-dien-1-yl)butanamide
PubChem CID70579441
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-(6-oxocyclohexa-2,4-dien-1-yl)butanamide
SMILESCCC(C(N)=O)C1C=CC=CC1=O
InChIInChI=1S/C10H13NO2/c1-2-7(10(11)13)8-5-3-4-6-9(8)12/h3-8H,2H2,1H3,(H2,11,13)
InChIKeyZVNJSOJGIHHFHI-UHFFFAOYSA-N
XLogP0.81
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-oxocyclohexa-2,4-dien-1-yl)butanamide?
The IUPAC name of 2-(6-oxocyclohexa-2,4-dien-1-yl)butanamide (CID 70579441) is 2-(6-oxocyclohexa-2,4-dien-1-yl)butanamide.
What is the SMILES notation for 2-(6-oxocyclohexa-2,4-dien-1-yl)butanamide?
The canonical SMILES for 2-(6-oxocyclohexa-2,4-dien-1-yl)butanamide is CCC(C(N)=O)C1C=CC=CC1=O.
What is the InChIKey of 2-(6-oxocyclohexa-2,4-dien-1-yl)butanamide?
The InChIKey is ZVNJSOJGIHHFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-7(10(11)13)8-5-3-4-6-9(8)12/h3-8H,2H2,1H3,(H2,11,13).
What are the key properties of 2-(6-oxocyclohexa-2,4-dien-1-yl)butanamide?
2-(6-oxocyclohexa-2,4-dien-1-yl)butanamide has a molecular weight of 179.22 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxocyclohexa-2,4-dien-1-yl)butanamide is sourced from PubChem (CID 70579441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).