3-[(2-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C12H17NO3 — CID 64911072

IUPAC3-[(2-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1CC1CCCCC1O
InChIInChI=1S/C12H17NO3/c14-10-4-2-1-3-7(10)6-13-11(15)8-5-9(8)12(13)16/h7-10,14H,1-6H2
InChIKeyCKUBIMXPQCBVDD-UHFFFAOYSA-N
MW223.27 g/mol
LogP0.54
Rot. Bonds2

About 3-[(2-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[(2-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 64911072) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-[(2-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[(2-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID64911072
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name3-[(2-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2CC2C(=O)N1CC1CCCCC1O
InChIInChI=1S/C12H17NO3/c14-10-4-2-1-3-7(10)6-13-11(15)8-5-9(8)12(13)16/h7-10,14H,1-6H2
InChIKeyCKUBIMXPQCBVDD-UHFFFAOYSA-N
XLogP0.54
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[(2-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 64911072) is 3-[(2-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[(2-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[(2-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2CC2C(=O)N1CC1CCCCC1O.
What is the InChIKey of 3-[(2-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is CKUBIMXPQCBVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c14-10-4-2-1-3-7(10)6-13-11(15)8-5-9(8)12(13)16/h7-10,14H,1-6H2.
What are the key properties of 3-[(2-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[(2-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 223.27 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxycyclohexyl)methyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 64911072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).