5-(azepan-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione

C14H19NO2 — CID 172640290

IUPAC5-(azepan-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(N2CCCCCC2)=CC1=O
InChIInChI=1S/C14H19NO2/c1-10-11(2)14(17)12(9-13(10)16)15-7-5-3-4-6-8-15/h9H,3-8H2,1-2H3
InChIKeyCTCGMNOAZOILJH-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.23
Rot. Bonds1

About 5-(azepan-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione

5-(azepan-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 172640290) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name5-(azepan-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID172640290
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name5-(azepan-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(N2CCCCCC2)=CC1=O
InChIInChI=1S/C14H19NO2/c1-10-11(2)14(17)12(9-13(10)16)15-7-5-3-4-6-8-15/h9H,3-8H2,1-2H3
InChIKeyCTCGMNOAZOILJH-UHFFFAOYSA-N
XLogP2.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.23
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 5-(azepan-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 5-(azepan-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione (CID 172640290) is 5-(azepan-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 5-(azepan-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 5-(azepan-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(N2CCCCCC2)=CC1=O.
What is the InChIKey of 5-(azepan-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is CTCGMNOAZOILJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-10-11(2)14(17)12(9-13(10)16)15-7-5-3-4-6-8-15/h9H,3-8H2,1-2H3.
What are the key properties of 5-(azepan-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione?
5-(azepan-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 233.31 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-2,3-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 172640290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).