2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile

C15H17ClN2O — CID 44550720

IUPAC2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile
SMILESCc1c(N2[C@@H]3CC[C@H]2CC(O)C3)ccc(C#N)c1Cl
InChIInChI=1S/C15H17ClN2O/c1-9-14(5-2-10(8-17)15(9)16)18-11-3-4-12(18)7-13(19)6-11/h2,5,11-13,19H,3-4,6-7H2,1H3/t11-,12+,13?
InChIKeyKRPAAKPHVZQMIF-FUNVUKJBSA-N
MW276.77 g/mol
LogP3.01
Rot. Bonds1

About 2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile

2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile (PubChem CID 44550720) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile
PubChem CID44550720
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile
SMILESCc1c(N2[C@@H]3CC[C@H]2CC(O)C3)ccc(C#N)c1Cl
InChIInChI=1S/C15H17ClN2O/c1-9-14(5-2-10(8-17)15(9)16)18-11-3-4-12(18)7-13(19)6-11/h2,5,11-13,19H,3-4,6-7H2,1H3/t11-,12+,13?
InChIKeyKRPAAKPHVZQMIF-FUNVUKJBSA-N
XLogP3.01
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile (CID 44550720) is 2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile is Cc1c(N2[C@@H]3CC[C@H]2CC(O)C3)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile?
The InChIKey is KRPAAKPHVZQMIF-FUNVUKJBSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-9-14(5-2-10(8-17)15(9)16)18-11-3-4-12(18)7-13(19)6-11/h2,5,11-13,19H,3-4,6-7H2,1H3/t11-,12+,13?.
What are the key properties of 2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile?
2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile has a molecular weight of 276.77 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1R,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-3-methylbenzonitrile is sourced from PubChem (CID 44550720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).