N-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methanesulfonamide

C9H11NO3S — CID 5090171

IUPACN-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methanesulfonamide
SMILESCC1=CC(=O)C=C(C)C1=NS(C)(=O)=O
InChIInChI=1S/C9H11NO3S/c1-6-4-8(11)5-7(2)9(6)10-14(3,12)13/h4-5H,1-3H3
InChIKeyIDXJFDPTSUSUHT-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.86
Rot. Bonds1

About N-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methanesulfonamide

N-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methanesulfonamide (PubChem CID 5090171) has the molecular formula C9H11NO3S and a molecular weight of 213.26 g/mol. Its IUPAC name is N-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methanesulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methanesulfonamide
PubChem CID5090171
Molecular FormulaC9H11NO3S
Molecular Weight213.26 g/mol
Exact Mass213.05
IUPAC NameN-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methanesulfonamide
SMILESCC1=CC(=O)C=C(C)C1=NS(C)(=O)=O
InChIInChI=1S/C9H11NO3S/c1-6-4-8(11)5-7(2)9(6)10-14(3,12)13/h4-5H,1-3H3
InChIKeyIDXJFDPTSUSUHT-UHFFFAOYSA-N
XLogP0.86
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methanesulfonamide?
The IUPAC name of N-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methanesulfonamide (CID 5090171) is N-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methanesulfonamide.
What is the SMILES notation for N-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methanesulfonamide?
The canonical SMILES for N-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methanesulfonamide is CC1=CC(=O)C=C(C)C1=NS(C)(=O)=O.
What is the InChIKey of N-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methanesulfonamide?
The InChIKey is IDXJFDPTSUSUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S/c1-6-4-8(11)5-7(2)9(6)10-14(3,12)13/h4-5H,1-3H3.
What are the key properties of N-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methanesulfonamide?
N-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methanesulfonamide has a molecular weight of 213.26 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methanesulfonamide is sourced from PubChem (CID 5090171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).