3-(4-chlorobutan-2-yl)-6-methyl-3-azabicyclo[3.1.0]hexane

C10H18ClN — CID 143091782

IUPAC3-(4-chlorobutan-2-yl)-6-methyl-3-azabicyclo[3.1.0]hexane
SMILESCC1C2CN(C(C)CCCl)CC12
InChIInChI=1S/C10H18ClN/c1-7(3-4-11)12-5-9-8(2)10(9)6-12/h7-10H,3-6H2,1-2H3
InChIKeyZSBVCZWWOKDXAJ-UHFFFAOYSA-N
MW187.71 g/mol
LogP2.20
Rot. Bonds3

About 3-(4-chlorobutan-2-yl)-6-methyl-3-azabicyclo[3.1.0]hexane

3-(4-chlorobutan-2-yl)-6-methyl-3-azabicyclo[3.1.0]hexane (PubChem CID 143091782) has the molecular formula C10H18ClN and a molecular weight of 187.71 g/mol. Its IUPAC name is 3-(4-chlorobutan-2-yl)-6-methyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-(4-chlorobutan-2-yl)-6-methyl-3-azabicyclo[3.1.0]hexane
PubChem CID143091782
Molecular FormulaC10H18ClN
Molecular Weight187.71 g/mol
Exact Mass187.11
IUPAC Name3-(4-chlorobutan-2-yl)-6-methyl-3-azabicyclo[3.1.0]hexane
SMILESCC1C2CN(C(C)CCCl)CC12
InChIInChI=1S/C10H18ClN/c1-7(3-4-11)12-5-9-8(2)10(9)6-12/h7-10H,3-6H2,1-2H3
InChIKeyZSBVCZWWOKDXAJ-UHFFFAOYSA-N
XLogP2.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.71
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(4-chlorobutan-2-yl)-6-methyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-(4-chlorobutan-2-yl)-6-methyl-3-azabicyclo[3.1.0]hexane (CID 143091782) is 3-(4-chlorobutan-2-yl)-6-methyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-(4-chlorobutan-2-yl)-6-methyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-(4-chlorobutan-2-yl)-6-methyl-3-azabicyclo[3.1.0]hexane is CC1C2CN(C(C)CCCl)CC12.
What is the InChIKey of 3-(4-chlorobutan-2-yl)-6-methyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is ZSBVCZWWOKDXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClN/c1-7(3-4-11)12-5-9-8(2)10(9)6-12/h7-10H,3-6H2,1-2H3.
What are the key properties of 3-(4-chlorobutan-2-yl)-6-methyl-3-azabicyclo[3.1.0]hexane?
3-(4-chlorobutan-2-yl)-6-methyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 187.71 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobutan-2-yl)-6-methyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 143091782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).