3,5-dimethyl-2-(prop-2-enylamino)cyclohexa-2,5-diene-1,4-dione

C11H13NO2 — CID 89283059

IUPAC3,5-dimethyl-2-(prop-2-enylamino)cyclohexa-2,5-diene-1,4-dione
SMILESC=CCNC1=C(C)C(=O)C(C)=CC1=O
InChIInChI=1S/C11H13NO2/c1-4-5-12-10-8(3)11(14)7(2)6-9(10)13/h4,6,12H,1,5H2,2-3H3
InChIKeySCUBQOXWPXEKDD-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.13
Rot. Bonds3

About 3,5-dimethyl-2-(prop-2-enylamino)cyclohexa-2,5-diene-1,4-dione

3,5-dimethyl-2-(prop-2-enylamino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 89283059) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3,5-dimethyl-2-(prop-2-enylamino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3,5-dimethyl-2-(prop-2-enylamino)cyclohexa-2,5-diene-1,4-dione
PubChem CID89283059
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name3,5-dimethyl-2-(prop-2-enylamino)cyclohexa-2,5-diene-1,4-dione
SMILESC=CCNC1=C(C)C(=O)C(C)=CC1=O
InChIInChI=1S/C11H13NO2/c1-4-5-12-10-8(3)11(14)7(2)6-9(10)13/h4,6,12H,1,5H2,2-3H3
InChIKeySCUBQOXWPXEKDD-UHFFFAOYSA-N
XLogP1.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(prop-2-enylamino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3,5-dimethyl-2-(prop-2-enylamino)cyclohexa-2,5-diene-1,4-dione (CID 89283059) is 3,5-dimethyl-2-(prop-2-enylamino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3,5-dimethyl-2-(prop-2-enylamino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3,5-dimethyl-2-(prop-2-enylamino)cyclohexa-2,5-diene-1,4-dione is C=CCNC1=C(C)C(=O)C(C)=CC1=O.
What is the InChIKey of 3,5-dimethyl-2-(prop-2-enylamino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is SCUBQOXWPXEKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-4-5-12-10-8(3)11(14)7(2)6-9(10)13/h4,6,12H,1,5H2,2-3H3.
What are the key properties of 3,5-dimethyl-2-(prop-2-enylamino)cyclohexa-2,5-diene-1,4-dione?
3,5-dimethyl-2-(prop-2-enylamino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 191.23 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(prop-2-enylamino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 89283059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).