2-[2-(dimethylamino)ethylamino]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione

C12H18N2O2 — CID 71109438

IUPAC2-[2-(dimethylamino)ethylamino]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(NCCN(C)C)=C(C)C1=O
InChIInChI=1S/C12H18N2O2/c1-8-7-10(15)11(9(2)12(8)16)13-5-6-14(3)4/h7,13H,5-6H2,1-4H3
InChIKeyJWFAFPVDKUTJBR-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.51
Rot. Bonds4

About 2-[2-(dimethylamino)ethylamino]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione

2-[2-(dimethylamino)ethylamino]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 71109438) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethylamino]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethylamino]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID71109438
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-[2-(dimethylamino)ethylamino]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=CC(=O)C(NCCN(C)C)=C(C)C1=O
InChIInChI=1S/C12H18N2O2/c1-8-7-10(15)11(9(2)12(8)16)13-5-6-14(3)4/h7,13H,5-6H2,1-4H3
InChIKeyJWFAFPVDKUTJBR-UHFFFAOYSA-N
XLogP0.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(dimethylamino)ethylamino]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[2-(dimethylamino)ethylamino]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione (CID 71109438) is 2-[2-(dimethylamino)ethylamino]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[2-(dimethylamino)ethylamino]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[2-(dimethylamino)ethylamino]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione is CC1=CC(=O)C(NCCN(C)C)=C(C)C1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethylamino]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is JWFAFPVDKUTJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8-7-10(15)11(9(2)12(8)16)13-5-6-14(3)4/h7,13H,5-6H2,1-4H3.
What are the key properties of 2-[2-(dimethylamino)ethylamino]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione?
2-[2-(dimethylamino)ethylamino]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 222.29 g/mol, XLogP of 0.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethylamino]-3,5-dimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 71109438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).