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

C8H12N2O3 — CID 67782254

IUPACethane-1,2-diamine;2-hydroxycyclohexa-2,5-diene-1,4-dione
SMILESNCCN.O=C1C=CC(=O)C(O)=C1
InChIInChI=1S/C6H4O3.C2H8N2/c7-4-1-2-5(8)6(9)3-4;3-1-2-4/h1-3,9H;1-4H2
InChIKeyWDOYECNKMXFHAX-UHFFFAOYSA-N
MW184.20 g/mol
LogP-0.96
Rot. Bonds1

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

ethane-1,2-diamine;2-hydroxycyclohexa-2,5-diene-1,4-dione (PubChem CID 67782254) has the molecular formula C8H12N2O3 and a molecular weight of 184.20 g/mol. Its IUPAC name is ethane-1,2-diamine;2-hydroxycyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Nameethane-1,2-diamine;2-hydroxycyclohexa-2,5-diene-1,4-dione
PubChem CID67782254
Molecular FormulaC8H12N2O3
Molecular Weight184.20 g/mol
Exact Mass184.08
IUPAC Nameethane-1,2-diamine;2-hydroxycyclohexa-2,5-diene-1,4-dione
SMILESNCCN.O=C1C=CC(=O)C(O)=C1
InChIInChI=1S/C6H4O3.C2H8N2/c7-4-1-2-5(8)6(9)3-4;3-1-2-4/h1-3,9H;1-4H2
InChIKeyWDOYECNKMXFHAX-UHFFFAOYSA-N
XLogP-0.96
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-Hydroxycyclohepta-2,4,6-trien-1-one;propan-1-amine
CID 15692400
Cyclohexa-2,5-diene-1,4-dione;ethane-1,2-diamine
CID 67781833
2-(2-Aminoethyl)-3-hydroxypyran-4-one
CID 112711902

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diamine;2-hydroxycyclohexa-2,5-diene-1,4-dione?
The IUPAC name of ethane-1,2-diamine;2-hydroxycyclohexa-2,5-diene-1,4-dione (CID 67782254) is ethane-1,2-diamine;2-hydroxycyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for ethane-1,2-diamine;2-hydroxycyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for ethane-1,2-diamine;2-hydroxycyclohexa-2,5-diene-1,4-dione is NCCN.O=C1C=CC(=O)C(O)=C1.
What is the InChIKey of ethane-1,2-diamine;2-hydroxycyclohexa-2,5-diene-1,4-dione?
The InChIKey is WDOYECNKMXFHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O3.C2H8N2/c7-4-1-2-5(8)6(9)3-4;3-1-2-4/h1-3,9H;1-4H2.
What are the key properties of ethane-1,2-diamine;2-hydroxycyclohexa-2,5-diene-1,4-dione?
ethane-1,2-diamine;2-hydroxycyclohexa-2,5-diene-1,4-dione has a molecular weight of 184.20 g/mol, XLogP of -0.96, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diamine;2-hydroxycyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 67782254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).