N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)acetamide

C10H13NO4 — CID 10856763

IUPACN-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)acetamide
SMILESCOC1(OC)C=CC(=O)C=C1NC(C)=O
InChIInChI=1S/C10H13NO4/c1-7(12)11-9-6-8(13)4-5-10(9,14-2)15-3/h4-6H,1-3H3,(H,11,12)
InChIKeyQBHHJVFAPASSPS-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.13
Rot. Bonds3

About N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)acetamide

N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)acetamide (PubChem CID 10856763) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)acetamide.

Molecular Properties

Compound NameN-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)acetamide
PubChem CID10856763
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC NameN-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)acetamide
SMILESCOC1(OC)C=CC(=O)C=C1NC(C)=O
InChIInChI=1S/C10H13NO4/c1-7(12)11-9-6-8(13)4-5-10(9,14-2)15-3/h4-6H,1-3H3,(H,11,12)
InChIKeyQBHHJVFAPASSPS-UHFFFAOYSA-N
XLogP0.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl (6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-YL)carbamate
CID 11086797
prop-2-enyl N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)carbamate
CID 10422372
N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)-3,7,11-trimethyldodeca-2,6,10-trienamide
CID 139822341
(2E,4E)-N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)hexa-2,4-dienamide
CID 10491781
N-(3,3,6,6-tetramethoxycyclohexa-1,4-dien-1-yl)acetamide
CID 11777218
N-(6-Ethyl-6-methoxy-3-oxo-1,4-cyclohexadien-1-yl)acetamide
CID 15892937
Methyl 2-acetamido-4-oxopent-2-enoate
CID 71435135
N-[(6S)-6-ethyl-6-methoxy-3-oxocyclohexa-1,4-dien-1-yl]acetamide
CID 93002036
N-[(6R)-6-ethyl-6-methoxy-3-oxocyclohexa-1,4-dien-1-yl]acetamide
CID 93002037

Frequently Asked Questions

What is the IUPAC name of N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)acetamide?
The IUPAC name of N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)acetamide (CID 10856763) is N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)acetamide.
What is the SMILES notation for N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)acetamide?
The canonical SMILES for N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)acetamide is COC1(OC)C=CC(=O)C=C1NC(C)=O.
What is the InChIKey of N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)acetamide?
The InChIKey is QBHHJVFAPASSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-7(12)11-9-6-8(13)4-5-10(9,14-2)15-3/h4-6H,1-3H3,(H,11,12).
What are the key properties of N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)acetamide?
N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)acetamide has a molecular weight of 211.22 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,6-dimethoxy-3-oxocyclohexa-1,4-dien-1-yl)acetamide is sourced from PubChem (CID 10856763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).