2,2-dimethyl-N-(2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanamide

C12H15NO3 — CID 24754582

IUPAC2,2-dimethyl-N-(2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanamide
SMILESCC1=C(NC(=O)C(C)(C)C)C(=O)C=CC1=O
InChIInChI=1S/C12H15NO3/c1-7-8(14)5-6-9(15)10(7)13-11(16)12(2,3)4/h5-6H,1-4H3,(H,13,16)
InChIKeyGTRZXTYHUPJZJB-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.13
Rot. Bonds1

About 2,2-dimethyl-N-(2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanamide

2,2-dimethyl-N-(2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanamide (PubChem CID 24754582) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2,2-dimethyl-N-(2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanamide
PubChem CID24754582
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2,2-dimethyl-N-(2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanamide
SMILESCC1=C(NC(=O)C(C)(C)C)C(=O)C=CC1=O
InChIInChI=1S/C12H15NO3/c1-7-8(14)5-6-9(15)10(7)13-11(16)12(2,3)4/h5-6H,1-4H3,(H,13,16)
InChIKeyGTRZXTYHUPJZJB-UHFFFAOYSA-N
XLogP1.13
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanamide?
The IUPAC name of 2,2-dimethyl-N-(2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanamide (CID 24754582) is 2,2-dimethyl-N-(2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanamide.
What is the SMILES notation for 2,2-dimethyl-N-(2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanamide?
The canonical SMILES for 2,2-dimethyl-N-(2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanamide is CC1=C(NC(=O)C(C)(C)C)C(=O)C=CC1=O.
What is the InChIKey of 2,2-dimethyl-N-(2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanamide?
The InChIKey is GTRZXTYHUPJZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-7-8(14)5-6-9(15)10(7)13-11(16)12(2,3)4/h5-6H,1-4H3,(H,13,16).
What are the key properties of 2,2-dimethyl-N-(2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanamide?
2,2-dimethyl-N-(2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanamide has a molecular weight of 221.26 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)propanamide is sourced from PubChem (CID 24754582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).