cyclohexa-2,5-diene-1,4-dione;ethane-1,2-diamine

C8H12N2O2 — CID 67781833

IUPACcyclohexa-2,5-diene-1,4-dione;ethane-1,2-diamine
SMILESNCCN.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2.C2H8N2/c7-5-1-2-6(8)4-3-5;3-1-2-4/h1-4H;1-4H2
InChIKeyWEHGJIBEACNWRM-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.85
Rot. Bonds1

About cyclohexa-2,5-diene-1,4-dione;ethane-1,2-diamine

cyclohexa-2,5-diene-1,4-dione;ethane-1,2-diamine (PubChem CID 67781833) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is cyclohexa-2,5-diene-1,4-dione;ethane-1,2-diamine.

Molecular Properties

Compound Namecyclohexa-2,5-diene-1,4-dione;ethane-1,2-diamine
PubChem CID67781833
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Namecyclohexa-2,5-diene-1,4-dione;ethane-1,2-diamine
SMILESNCCN.O=C1C=CC(=O)C=C1
InChIInChI=1S/C6H4O2.C2H8N2/c7-5-1-2-6(8)4-3-5;3-1-2-4/h1-4H;1-4H2
InChIKeyWEHGJIBEACNWRM-UHFFFAOYSA-N
XLogP-0.85
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
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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Related Compounds

Cyclohexa-3,5-diene-1,2-dione;propane-1,3-diamine
CID 67781939
Ethane-1,2-diamine;2-hydroxycyclohexa-2,5-diene-1,4-dione
CID 67782254
Cyclohexa-2,5-diene-1,4-dione;prop-2-yn-1-amine
CID 146317634
Cyclohexa-2,5-diene-1,4-dione;ethanamine
CID 156272940
(3,6-Dioxocyclohexa-1,4-dien-1-yl)-oxido-oxophosphanium;ethane-1,2-diamine
CID 169717164
Butan-1-amine;cyclohexa-2,5-diene-1,4-dione
CID 174920366
Butan-2-amine;cyclohexa-2,5-diene-1,4-dione
CID 175354120
Cyclohexa-2,5-diene-1,4-dione;propan-2-amine
CID 175470466

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,5-diene-1,4-dione;ethane-1,2-diamine?
The IUPAC name of cyclohexa-2,5-diene-1,4-dione;ethane-1,2-diamine (CID 67781833) is cyclohexa-2,5-diene-1,4-dione;ethane-1,2-diamine.
What is the SMILES notation for cyclohexa-2,5-diene-1,4-dione;ethane-1,2-diamine?
The canonical SMILES for cyclohexa-2,5-diene-1,4-dione;ethane-1,2-diamine is NCCN.O=C1C=CC(=O)C=C1.
What is the InChIKey of cyclohexa-2,5-diene-1,4-dione;ethane-1,2-diamine?
The InChIKey is WEHGJIBEACNWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O2.C2H8N2/c7-5-1-2-6(8)4-3-5;3-1-2-4/h1-4H;1-4H2.
What are the key properties of cyclohexa-2,5-diene-1,4-dione;ethane-1,2-diamine?
cyclohexa-2,5-diene-1,4-dione;ethane-1,2-diamine has a molecular weight of 168.20 g/mol, XLogP of -0.85, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,5-diene-1,4-dione;ethane-1,2-diamine is sourced from PubChem (CID 67781833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).