8-(2-chloro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one

C14H16ClNO2 — CID 62738406

IUPAC8-(2-chloro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESCOc1ccc(Cl)c(N2C3CCC2CC(=O)C3)c1
InChIInChI=1S/C14H16ClNO2/c1-18-12-4-5-13(15)14(8-12)16-9-2-3-10(16)7-11(17)6-9/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyNNLQBMAXSIMUBN-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.05
Rot. Bonds2

About 8-(2-chloro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one

8-(2-chloro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 62738406) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 8-(2-chloro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-(2-chloro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID62738406
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name8-(2-chloro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESCOc1ccc(Cl)c(N2C3CCC2CC(=O)C3)c1
InChIInChI=1S/C14H16ClNO2/c1-18-12-4-5-13(15)14(8-12)16-9-2-3-10(16)7-11(17)6-9/h4-5,8-10H,2-3,6-7H2,1H3
InChIKeyNNLQBMAXSIMUBN-UHFFFAOYSA-N
XLogP3.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-(2-chloro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one (CID 62738406) is 8-(2-chloro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-(2-chloro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-(2-chloro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one is COc1ccc(Cl)c(N2C3CCC2CC(=O)C3)c1.
What is the InChIKey of 8-(2-chloro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is NNLQBMAXSIMUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-18-12-4-5-13(15)14(8-12)16-9-2-3-10(16)7-11(17)6-9/h4-5,8-10H,2-3,6-7H2,1H3.
What are the key properties of 8-(2-chloro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one?
8-(2-chloro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 265.74 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 62738406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).