2-[(dimethylamino)methyl]cyclohexa-2,5-diene-1,4-dione

C9H11NO2 — CID 151852772

IUPAC2-[(dimethylamino)methyl]cyclohexa-2,5-diene-1,4-dione
SMILESCN(C)CC1=CC(=O)C=CC1=O
InChIInChI=1S/C9H11NO2/c1-10(2)6-7-5-8(11)3-4-9(7)12/h3-5H,6H2,1-2H3
InChIKeySJBAIWNIIQYBLA-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.18
Rot. Bonds2

About 2-[(dimethylamino)methyl]cyclohexa-2,5-diene-1,4-dione

2-[(dimethylamino)methyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 151852772) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID151852772
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name2-[(dimethylamino)methyl]cyclohexa-2,5-diene-1,4-dione
SMILESCN(C)CC1=CC(=O)C=CC1=O
InChIInChI=1S/C9H11NO2/c1-10(2)6-7-5-8(11)3-4-9(7)12/h3-5H,6H2,1-2H3
InChIKeySJBAIWNIIQYBLA-UHFFFAOYSA-N
XLogP0.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.18
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(dimethylamino)methyl]cyclohexa-2,5-diene-1,4-dione (CID 151852772) is 2-[(dimethylamino)methyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(dimethylamino)methyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(dimethylamino)methyl]cyclohexa-2,5-diene-1,4-dione is CN(C)CC1=CC(=O)C=CC1=O.
What is the InChIKey of 2-[(dimethylamino)methyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is SJBAIWNIIQYBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-10(2)6-7-5-8(11)3-4-9(7)12/h3-5H,6H2,1-2H3.
What are the key properties of 2-[(dimethylamino)methyl]cyclohexa-2,5-diene-1,4-dione?
2-[(dimethylamino)methyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 165.19 g/mol, XLogP of 0.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 151852772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).