4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,2-dione

C11H15NO3 — CID 14717955

IUPAC4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)NCC(O)C1=CC(=O)C(=O)C=C1
InChIInChI=1S/C11H15NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-12,15H,6H2,1-2H3
InChIKeyIQJDWGBGLVHLOY-UHFFFAOYSA-N
MW209.24 g/mol
LogP-0.02
Rot. Bonds4

About 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,2-dione

4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,2-dione (PubChem CID 14717955) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,2-dione
PubChem CID14717955
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,2-dione
SMILESCC(C)NCC(O)C1=CC(=O)C(=O)C=C1
InChIInChI=1S/C11H15NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-12,15H,6H2,1-2H3
InChIKeyIQJDWGBGLVHLOY-UHFFFAOYSA-N
XLogP-0.02
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,2-dione (CID 14717955) is 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,2-dione is CC(C)NCC(O)C1=CC(=O)C(=O)C=C1.
What is the InChIKey of 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,2-dione?
The InChIKey is IQJDWGBGLVHLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,7,11-12,15H,6H2,1-2H3.
What are the key properties of 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,2-dione?
4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,2-dione has a molecular weight of 209.24 g/mol, XLogP of -0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(propan-2-ylamino)ethyl]cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 14717955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).