2-bromo-4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]cyclohexan-1-one

C12H20BrNO3 — CID 154726240

IUPAC2-bromo-4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]cyclohexan-1-one
SMILESCN(CCC1OCCO1)C1CCC(=O)C(Br)C1
InChIInChI=1S/C12H20BrNO3/c1-14(5-4-12-16-6-7-17-12)9-2-3-11(15)10(13)8-9/h9-10,12H,2-8H2,1H3
InChIKeyJJGHSMYWGFUWTE-UHFFFAOYSA-N
MW306.20 g/mol
LogP1.57
Rot. Bonds4

About 2-bromo-4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]cyclohexan-1-one

2-bromo-4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]cyclohexan-1-one (PubChem CID 154726240) has the molecular formula C12H20BrNO3 and a molecular weight of 306.20 g/mol. Its IUPAC name is 2-bromo-4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]cyclohexan-1-one.

Molecular Properties

Compound Name2-bromo-4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]cyclohexan-1-one
PubChem CID154726240
Molecular FormulaC12H20BrNO3
Molecular Weight306.20 g/mol
Exact Mass305.06
IUPAC Name2-bromo-4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]cyclohexan-1-one
SMILESCN(CCC1OCCO1)C1CCC(=O)C(Br)C1
InChIInChI=1S/C12H20BrNO3/c1-14(5-4-12-16-6-7-17-12)9-2-3-11(15)10(13)8-9/h9-10,12H,2-8H2,1H3
InChIKeyJJGHSMYWGFUWTE-UHFFFAOYSA-N
XLogP1.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]cyclohexan-1-one?
The IUPAC name of 2-bromo-4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]cyclohexan-1-one (CID 154726240) is 2-bromo-4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]cyclohexan-1-one.
What is the SMILES notation for 2-bromo-4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]cyclohexan-1-one?
The canonical SMILES for 2-bromo-4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]cyclohexan-1-one is CN(CCC1OCCO1)C1CCC(=O)C(Br)C1.
What is the InChIKey of 2-bromo-4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]cyclohexan-1-one?
The InChIKey is JJGHSMYWGFUWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO3/c1-14(5-4-12-16-6-7-17-12)9-2-3-11(15)10(13)8-9/h9-10,12H,2-8H2,1H3.
What are the key properties of 2-bromo-4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]cyclohexan-1-one?
2-bromo-4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]cyclohexan-1-one has a molecular weight of 306.20 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(1,3-dioxolan-2-yl)ethyl-methylamino]cyclohexan-1-one is sourced from PubChem (CID 154726240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).