4-hydroxy-5-(2-hydroxyethylamino)-3,6-dimethylcyclohexa-3,5-diene-1,2-dione

C10H13NO4 — CID 131851516

IUPAC4-hydroxy-5-(2-hydroxyethylamino)-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=C(O)C(NCCO)=C(C)C(=O)C1=O
InChIInChI=1S/C10H13NO4/c1-5-7(11-3-4-12)8(13)6(2)10(15)9(5)14/h11-13H,3-4H2,1-2H3
InChIKeyICJFUTZDZJCPLO-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.17
Rot. Bonds3

About 4-hydroxy-5-(2-hydroxyethylamino)-3,6-dimethylcyclohexa-3,5-diene-1,2-dione

4-hydroxy-5-(2-hydroxyethylamino)-3,6-dimethylcyclohexa-3,5-diene-1,2-dione (PubChem CID 131851516) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-hydroxy-5-(2-hydroxyethylamino)-3,6-dimethylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-5-(2-hydroxyethylamino)-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
PubChem CID131851516
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name4-hydroxy-5-(2-hydroxyethylamino)-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=C(O)C(NCCO)=C(C)C(=O)C1=O
InChIInChI=1S/C10H13NO4/c1-5-7(11-3-4-12)8(13)6(2)10(15)9(5)14/h11-13H,3-4H2,1-2H3
InChIKeyICJFUTZDZJCPLO-UHFFFAOYSA-N
XLogP-0.17
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(2-hydroxyethylamino)-3,6-dimethylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-hydroxy-5-(2-hydroxyethylamino)-3,6-dimethylcyclohexa-3,5-diene-1,2-dione (CID 131851516) is 4-hydroxy-5-(2-hydroxyethylamino)-3,6-dimethylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-hydroxy-5-(2-hydroxyethylamino)-3,6-dimethylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-hydroxy-5-(2-hydroxyethylamino)-3,6-dimethylcyclohexa-3,5-diene-1,2-dione is CC1=C(O)C(NCCO)=C(C)C(=O)C1=O.
What is the InChIKey of 4-hydroxy-5-(2-hydroxyethylamino)-3,6-dimethylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is ICJFUTZDZJCPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-5-7(11-3-4-12)8(13)6(2)10(15)9(5)14/h11-13H,3-4H2,1-2H3.
What are the key properties of 4-hydroxy-5-(2-hydroxyethylamino)-3,6-dimethylcyclohexa-3,5-diene-1,2-dione?
4-hydroxy-5-(2-hydroxyethylamino)-3,6-dimethylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 211.22 g/mol, XLogP of -0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(2-hydroxyethylamino)-3,6-dimethylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 131851516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).