2-[hydroxy(propan-2-yl)amino]-6,6-dimethylcyclohex-4-ene-1,3-dione

C11H17NO3 — CID 45093220

IUPAC2-[hydroxy(propan-2-yl)amino]-6,6-dimethylcyclohex-4-ene-1,3-dione
SMILESCC(C)N(O)C1C(=O)C=CC(C)(C)C1=O
InChIInChI=1S/C11H17NO3/c1-7(2)12(15)9-8(13)5-6-11(3,4)10(9)14/h5-7,9,15H,1-4H3
InChIKeyRSHONYWIQAOGBX-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.19
Rot. Bonds2

About 2-[hydroxy(propan-2-yl)amino]-6,6-dimethylcyclohex-4-ene-1,3-dione

2-[hydroxy(propan-2-yl)amino]-6,6-dimethylcyclohex-4-ene-1,3-dione (PubChem CID 45093220) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-[hydroxy(propan-2-yl)amino]-6,6-dimethylcyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name2-[hydroxy(propan-2-yl)amino]-6,6-dimethylcyclohex-4-ene-1,3-dione
PubChem CID45093220
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-[hydroxy(propan-2-yl)amino]-6,6-dimethylcyclohex-4-ene-1,3-dione
SMILESCC(C)N(O)C1C(=O)C=CC(C)(C)C1=O
InChIInChI=1S/C11H17NO3/c1-7(2)12(15)9-8(13)5-6-11(3,4)10(9)14/h5-7,9,15H,1-4H3
InChIKeyRSHONYWIQAOGBX-UHFFFAOYSA-N
XLogP1.19
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(propan-2-yl)amino]-6,6-dimethylcyclohex-4-ene-1,3-dione?
The IUPAC name of 2-[hydroxy(propan-2-yl)amino]-6,6-dimethylcyclohex-4-ene-1,3-dione (CID 45093220) is 2-[hydroxy(propan-2-yl)amino]-6,6-dimethylcyclohex-4-ene-1,3-dione.
What is the SMILES notation for 2-[hydroxy(propan-2-yl)amino]-6,6-dimethylcyclohex-4-ene-1,3-dione?
The canonical SMILES for 2-[hydroxy(propan-2-yl)amino]-6,6-dimethylcyclohex-4-ene-1,3-dione is CC(C)N(O)C1C(=O)C=CC(C)(C)C1=O.
What is the InChIKey of 2-[hydroxy(propan-2-yl)amino]-6,6-dimethylcyclohex-4-ene-1,3-dione?
The InChIKey is RSHONYWIQAOGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-7(2)12(15)9-8(13)5-6-11(3,4)10(9)14/h5-7,9,15H,1-4H3.
What are the key properties of 2-[hydroxy(propan-2-yl)amino]-6,6-dimethylcyclohex-4-ene-1,3-dione?
2-[hydroxy(propan-2-yl)amino]-6,6-dimethylcyclohex-4-ene-1,3-dione has a molecular weight of 211.26 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(propan-2-yl)amino]-6,6-dimethylcyclohex-4-ene-1,3-dione is sourced from PubChem (CID 45093220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).