3-[2-(bromomethyl)-3,3-dimethylbutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

C14H22BrNO2 — CID 65014656

IUPAC3-[2-(bromomethyl)-3,3-dimethylbutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC(C)(C)C(CBr)CN1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C14H22BrNO2/c1-13(2,3)8(6-15)7-16-11(17)9-10(12(16)18)14(9,4)5/h8-10H,6-7H2,1-5H3
InChIKeyOZRUIEXPYREQCI-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.68
Rot. Bonds3

About 3-[2-(bromomethyl)-3,3-dimethylbutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione

3-[2-(bromomethyl)-3,3-dimethylbutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 65014656) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-3,3-dimethylbutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-[2-(bromomethyl)-3,3-dimethylbutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID65014656
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name3-[2-(bromomethyl)-3,3-dimethylbutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCC(C)(C)C(CBr)CN1C(=O)C2C(C1=O)C2(C)C
InChIInChI=1S/C14H22BrNO2/c1-13(2,3)8(6-15)7-16-11(17)9-10(12(16)18)14(9,4)5/h8-10H,6-7H2,1-5H3
InChIKeyOZRUIEXPYREQCI-UHFFFAOYSA-N
XLogP2.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-3,3-dimethylbutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-[2-(bromomethyl)-3,3-dimethylbutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 65014656) is 3-[2-(bromomethyl)-3,3-dimethylbutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-[2-(bromomethyl)-3,3-dimethylbutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-[2-(bromomethyl)-3,3-dimethylbutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is CC(C)(C)C(CBr)CN1C(=O)C2C(C1=O)C2(C)C.
What is the InChIKey of 3-[2-(bromomethyl)-3,3-dimethylbutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is OZRUIEXPYREQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-13(2,3)8(6-15)7-16-11(17)9-10(12(16)18)14(9,4)5/h8-10H,6-7H2,1-5H3.
What are the key properties of 3-[2-(bromomethyl)-3,3-dimethylbutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-[2-(bromomethyl)-3,3-dimethylbutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 316.24 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-3,3-dimethylbutyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 65014656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).