2-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione

C10H13NO3 — CID 90002548

IUPAC2-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCO)C1=CC(=O)C=CC1=O
InChIInChI=1S/C10H13NO3/c1-2-11(5-6-12)9-7-8(13)3-4-10(9)14/h3-4,7,12H,2,5-6H2,1H3
InChIKeyZIHSYXMKMDMJLB-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.11
Rot. Bonds4

About 2-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione

2-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 90002548) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione
PubChem CID90002548
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCO)C1=CC(=O)C=CC1=O
InChIInChI=1S/C10H13NO3/c1-2-11(5-6-12)9-7-8(13)3-4-10(9)14/h3-4,7,12H,2,5-6H2,1H3
InChIKeyZIHSYXMKMDMJLB-UHFFFAOYSA-N
XLogP-0.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.11
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-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione (CID 90002548) is 2-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione is CCN(CCO)C1=CC(=O)C=CC1=O.
What is the InChIKey of 2-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZIHSYXMKMDMJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-11(5-6-12)9-7-8(13)3-4-10(9)14/h3-4,7,12H,2,5-6H2,1H3.
What are the key properties of 2-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione?
2-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 195.22 g/mol, XLogP of -0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 90002548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).