4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile

C18H21NO2 — CID 43334457

IUPAC4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile
SMILESCOc1ccccc1C(C#N)C(=O)CC1CC2CCC1C2
InChIInChI=1S/C18H21NO2/c1-21-18-5-3-2-4-15(18)16(11-19)17(20)10-14-9-12-6-7-13(14)8-12/h2-5,12-14,16H,6-10H2,1H3
InChIKeyLYHURGRSBSFIRZ-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.70
Rot. Bonds5

About 4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile

4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile (PubChem CID 43334457) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile
PubChem CID43334457
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile
SMILESCOc1ccccc1C(C#N)C(=O)CC1CC2CCC1C2
InChIInChI=1S/C18H21NO2/c1-21-18-5-3-2-4-15(18)16(11-19)17(20)10-14-9-12-6-7-13(14)8-12/h2-5,12-14,16H,6-10H2,1H3
InChIKeyLYHURGRSBSFIRZ-UHFFFAOYSA-N
XLogP3.70
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-bicyclo[2.2.1]heptanyl)-3-oxo-2-thiophen-2-ylbutanenitrile
CID 62502913
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,6-dimethoxyphenyl)ethanone
CID 115784988
(2R)-2-(2-methoxyphenyl)-3-oxopentanenitrile
CID 93260273
4-(2-bicyclo[2.2.1]heptanyl)-2-(3,5-difluorophenyl)-3-oxobutanenitrile
CID 61496740
2-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]propanedinitrile
CID 112732099
2-(2-methoxyphenyl)-3-oxo-4-phenylbutanenitrile
CID 174608687
2-(2-bicyclo[2.2.1]heptanyl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 4810871
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 11926440
2-cyano-2-(2-methoxyphenyl)acetamide
CID 16762344
2-(2-methoxyphenyl)-3-oxoundecanenitrile
CID 65426340
2-bicyclo[2.2.1]heptanylmethyl 2,6-dimethoxybenzoate
CID 110190393
2-(2-bicyclo[2.2.1]heptanyl)-1-[2-(2-methoxyethoxy)phenyl]ethanone
CID 115799934

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile?
The IUPAC name of 4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile (CID 43334457) is 4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile?
The canonical SMILES for 4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile is COc1ccccc1C(C#N)C(=O)CC1CC2CCC1C2.
What is the InChIKey of 4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile?
The InChIKey is LYHURGRSBSFIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-21-18-5-3-2-4-15(18)16(11-19)17(20)10-14-9-12-6-7-13(14)8-12/h2-5,12-14,16H,6-10H2,1H3.
What are the key properties of 4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile?
4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile has a molecular weight of 283.37 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]heptanyl)-2-(2-methoxyphenyl)-3-oxobutanenitrile is sourced from PubChem (CID 43334457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).