2-(5-chloro-2-methoxyphenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile

C16H18ClNO2 — CID 65006496

IUPAC2-(5-chloro-2-methoxyphenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile
SMILESCOc1ccc(Cl)cc1C1(C#N)CC2(CCOCC2)C1
InChIInChI=1S/C16H18ClNO2/c1-19-14-3-2-12(17)8-13(14)16(11-18)9-15(10-16)4-6-20-7-5-15/h2-3,8H,4-7,9-10H2,1H3
InChIKeySUFRLUAHKLIPAX-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.70
Rot. Bonds2

About 2-(5-chloro-2-methoxyphenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile

2-(5-chloro-2-methoxyphenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile (PubChem CID 65006496) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxyphenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile.

Molecular Properties

Compound Name2-(5-chloro-2-methoxyphenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile
PubChem CID65006496
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name2-(5-chloro-2-methoxyphenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile
SMILESCOc1ccc(Cl)cc1C1(C#N)CC2(CCOCC2)C1
InChIInChI=1S/C16H18ClNO2/c1-19-14-3-2-12(17)8-13(14)16(11-18)9-15(10-16)4-6-20-7-5-15/h2-3,8H,4-7,9-10H2,1H3
InChIKeySUFRLUAHKLIPAX-UHFFFAOYSA-N
XLogP3.70
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxyphenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile?
The IUPAC name of 2-(5-chloro-2-methoxyphenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile (CID 65006496) is 2-(5-chloro-2-methoxyphenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile.
What is the SMILES notation for 2-(5-chloro-2-methoxyphenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile?
The canonical SMILES for 2-(5-chloro-2-methoxyphenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile is COc1ccc(Cl)cc1C1(C#N)CC2(CCOCC2)C1.
What is the InChIKey of 2-(5-chloro-2-methoxyphenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile?
The InChIKey is SUFRLUAHKLIPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-19-14-3-2-12(17)8-13(14)16(11-18)9-15(10-16)4-6-20-7-5-15/h2-3,8H,4-7,9-10H2,1H3.
What are the key properties of 2-(5-chloro-2-methoxyphenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile?
2-(5-chloro-2-methoxyphenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile has a molecular weight of 291.78 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxyphenyl)-7-oxaspiro[3.5]nonane-2-carbonitrile is sourced from PubChem (CID 65006496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).