4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile

C13H13NO3 — CID 63903452

IUPAC4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)C1CC1
InChIInChI=1S/C13H13NO3/c1-16-13-6-9(7-14)2-5-12(13)17-8-11(15)10-3-4-10/h2,5-6,10H,3-4,8H2,1H3
InChIKeyZMERUZVIMCDGJX-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.92
Rot. Bonds5

About 4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile

4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile (PubChem CID 63903452) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
PubChem CID63903452
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(=O)C1CC1
InChIInChI=1S/C13H13NO3/c1-16-13-6-9(7-14)2-5-12(13)17-8-11(15)10-3-4-10/h2,5-6,10H,3-4,8H2,1H3
InChIKeyZMERUZVIMCDGJX-UHFFFAOYSA-N
XLogP1.92
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-bromo-2-methoxyphenoxy)-1-cyclopropylethanone
CID 58579838
4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile
CID 63904982
3-methoxy-4-(2-oxopentoxy)benzonitrile
CID 62042091
1-cyclopropyl-2-(2-methoxyphenoxy)ethanone
CID 63914033
4-(2-cyclohexyl-2-oxoethoxy)-3-fluorobenzonitrile
CID 103793502
3-methoxy-4-(2-methylprop-2-enoxy)benzonitrile
CID 2972917
N-carbamoyl-2-(4-cyano-2-methoxyphenoxy)acetamide
CID 2492394
4-(3-ethoxypropoxy)-3-methoxybenzonitrile
CID 65175346
2-(4-cyano-2-methoxyphenoxy)-N-methyl-N-phenylacetamide
CID 2492423
4-[2-[(2R,5R)-2-ethyl-5-methylpyrrolidin-1-yl]-2-oxoethoxy]-3-methoxybenzonitrile
CID 97256345
2-(4-cyano-2-methoxyphenoxy)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11914832
(2R)-2-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 95164217

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile?
The IUPAC name of 4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile (CID 63903452) is 4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile?
The canonical SMILES for 4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCC(=O)C1CC1.
What is the InChIKey of 4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile?
The InChIKey is ZMERUZVIMCDGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-16-13-6-9(7-14)2-5-12(13)17-8-11(15)10-3-4-10/h2,5-6,10H,3-4,8H2,1H3.
What are the key properties of 4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile?
4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile has a molecular weight of 231.25 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopropyl-2-oxoethoxy)-3-methoxybenzonitrile is sourced from PubChem (CID 63903452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).