2-(dipropylamino)-5-methylcyclohexa-2,5-diene-1,4-dione

C13H19NO2 — CID 2319069

IUPAC2-(dipropylamino)-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCN(CCC)C1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C13H19NO2/c1-4-6-14(7-5-2)11-9-12(15)10(3)8-13(11)16/h8-9H,4-7H2,1-3H3
InChIKeyLRAFSZJCUXKMCW-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.09
Rot. Bonds5

About 2-(dipropylamino)-5-methylcyclohexa-2,5-diene-1,4-dione

2-(dipropylamino)-5-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 2319069) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-(dipropylamino)-5-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(dipropylamino)-5-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID2319069
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-(dipropylamino)-5-methylcyclohexa-2,5-diene-1,4-dione
SMILESCCCN(CCC)C1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C13H19NO2/c1-4-6-14(7-5-2)11-9-12(15)10(3)8-13(11)16/h8-9H,4-7H2,1-3H3
InChIKeyLRAFSZJCUXKMCW-UHFFFAOYSA-N
XLogP2.09
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.09
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-(dipropylamino)-5-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(dipropylamino)-5-methylcyclohexa-2,5-diene-1,4-dione (CID 2319069) is 2-(dipropylamino)-5-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(dipropylamino)-5-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(dipropylamino)-5-methylcyclohexa-2,5-diene-1,4-dione is CCCN(CCC)C1=CC(=O)C(C)=CC1=O.
What is the InChIKey of 2-(dipropylamino)-5-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is LRAFSZJCUXKMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-6-14(7-5-2)11-9-12(15)10(3)8-13(11)16/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-(dipropylamino)-5-methylcyclohexa-2,5-diene-1,4-dione?
2-(dipropylamino)-5-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 221.30 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dipropylamino)-5-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 2319069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).