[(1S,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol

C12H13Cl2NO — CID 45379827

IUPAC[(1S,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
SMILESOC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO/c13-10-2-1-7(3-11(10)14)12-6-15-4-8(12)9(12)5-16/h1-3,8-9,15-16H,4-6H2/t8-,9-,12+/m0/s1
InChIKeyZGPLGLWQWPXKAN-HOTUBEGUSA-N
MW258.15 g/mol
LogP2.07
Rot. Bonds2

About [(1S,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol

[(1S,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol (PubChem CID 45379827) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is [(1S,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol.

Molecular Properties

Compound Name[(1S,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
PubChem CID45379827
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name[(1S,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol
SMILESOC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO/c13-10-2-1-7(3-11(10)14)12-6-15-4-8(12)9(12)5-16/h1-3,8-9,15-16H,4-6H2/t8-,9-,12+/m0/s1
InChIKeyZGPLGLWQWPXKAN-HOTUBEGUSA-N
XLogP2.07
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The IUPAC name of [(1S,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol (CID 45379827) is [(1S,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol.
What is the SMILES notation for [(1S,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The canonical SMILES for [(1S,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol is OC[C@H]1[C@@H]2CNC[C@]12c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(1S,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The InChIKey is ZGPLGLWQWPXKAN-HOTUBEGUSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c13-10-2-1-7(3-11(10)14)12-6-15-4-8(12)9(12)5-16/h1-3,8-9,15-16H,4-6H2/t8-,9-,12+/m0/s1.
What are the key properties of [(1S,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
[(1S,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol has a molecular weight of 258.15 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]methanol is sourced from PubChem (CID 45379827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).