2-(2,3-difluoro-6-methoxybenzoyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile

C19H18F2N2O3 — CID 162442222

IUPAC2-(2,3-difluoro-6-methoxybenzoyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
SMILESCOc1ccc(F)c(F)c1C(=O)N1CC2(C=C(C#N)C(=O)C(C)(C)C2)C1
InChIInChI=1S/C19H18F2N2O3/c1-18(2)8-19(6-11(7-22)16(18)24)9-23(10-19)17(25)14-13(26-3)5-4-12(20)15(14)21/h4-6H,8-10H2,1-3H3
InChIKeyNMZVSHKWYHKBRJ-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.86
Rot. Bonds2

About 2-(2,3-difluoro-6-methoxybenzoyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile

2-(2,3-difluoro-6-methoxybenzoyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile (PubChem CID 162442222) has the molecular formula C19H18F2N2O3 and a molecular weight of 360.36 g/mol. Its IUPAC name is 2-(2,3-difluoro-6-methoxybenzoyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile.

Molecular Properties

Compound Name2-(2,3-difluoro-6-methoxybenzoyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
PubChem CID162442222
Molecular FormulaC19H18F2N2O3
Molecular Weight360.36 g/mol
Exact Mass360.13
IUPAC Name2-(2,3-difluoro-6-methoxybenzoyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile
SMILESCOc1ccc(F)c(F)c1C(=O)N1CC2(C=C(C#N)C(=O)C(C)(C)C2)C1
InChIInChI=1S/C19H18F2N2O3/c1-18(2)8-19(6-11(7-22)16(18)24)9-23(10-19)17(25)14-13(26-3)5-4-12(20)15(14)21/h4-6H,8-10H2,1-3H3
InChIKeyNMZVSHKWYHKBRJ-UHFFFAOYSA-N
XLogP2.86
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-6-methoxybenzoyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The IUPAC name of 2-(2,3-difluoro-6-methoxybenzoyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile (CID 162442222) is 2-(2,3-difluoro-6-methoxybenzoyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile.
What is the SMILES notation for 2-(2,3-difluoro-6-methoxybenzoyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The canonical SMILES for 2-(2,3-difluoro-6-methoxybenzoyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile is COc1ccc(F)c(F)c1C(=O)N1CC2(C=C(C#N)C(=O)C(C)(C)C2)C1.
What is the InChIKey of 2-(2,3-difluoro-6-methoxybenzoyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
The InChIKey is NMZVSHKWYHKBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O3/c1-18(2)8-19(6-11(7-22)16(18)24)9-23(10-19)17(25)14-13(26-3)5-4-12(20)15(14)21/h4-6H,8-10H2,1-3H3.
What are the key properties of 2-(2,3-difluoro-6-methoxybenzoyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile?
2-(2,3-difluoro-6-methoxybenzoyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile has a molecular weight of 360.36 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-6-methoxybenzoyl)-8,8-dimethyl-7-oxo-2-azaspiro[3.5]non-5-ene-6-carbonitrile is sourced from PubChem (CID 162442222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).