3-(4-chloro-3-ethoxyphenyl)propanenitrile

C11H12ClNO — CID 84781038

IUPAC3-(4-chloro-3-ethoxyphenyl)propanenitrile
SMILESCCOc1cc(CCC#N)ccc1Cl
InChIInChI=1S/C11H12ClNO/c1-2-14-11-8-9(4-3-7-13)5-6-10(11)12/h5-6,8H,2-4H2,1H3
InChIKeyQOSDBBGXBVGHNI-UHFFFAOYSA-N
MW209.68 g/mol
LogP3.19
Rot. Bonds4

About 3-(4-chloro-3-ethoxyphenyl)propanenitrile

3-(4-chloro-3-ethoxyphenyl)propanenitrile (PubChem CID 84781038) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is 3-(4-chloro-3-ethoxyphenyl)propanenitrile.

Molecular Properties

Compound Name3-(4-chloro-3-ethoxyphenyl)propanenitrile
PubChem CID84781038
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name3-(4-chloro-3-ethoxyphenyl)propanenitrile
SMILESCCOc1cc(CCC#N)ccc1Cl
InChIInChI=1S/C11H12ClNO/c1-2-14-11-8-9(4-3-7-13)5-6-10(11)12/h5-6,8H,2-4H2,1H3
InChIKeyQOSDBBGXBVGHNI-UHFFFAOYSA-N
XLogP3.19
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]propanenitrile
CID 82185994
1-(4-chloro-3-ethoxyphenyl)butan-2-amine
CID 118252081
4-(3-tert-butyl-4-ethoxyphenyl)butanenitrile
CID 83934358
1-chloro-2-ethoxy-4-fluorobenzene
CID 2773702
1,2-diethoxy-4-propylbenzene
CID 3995471
1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile
CID 84797826
1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
N-[5-(3-cyanopropyl)-2-ethoxyphenyl]acetamide
CID 98015653
4-(3-chloro-4-ethoxyanilino)butanenitrile
CID 115231438
3-(3-fluoro-4-methylsulfanylphenyl)propanenitrile
CID 84773588
4-[[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]amino]benzonitrile
CID 24854967
3-(3-chloro-4-ethoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170866526

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-ethoxyphenyl)propanenitrile?
The IUPAC name of 3-(4-chloro-3-ethoxyphenyl)propanenitrile (CID 84781038) is 3-(4-chloro-3-ethoxyphenyl)propanenitrile.
What is the SMILES notation for 3-(4-chloro-3-ethoxyphenyl)propanenitrile?
The canonical SMILES for 3-(4-chloro-3-ethoxyphenyl)propanenitrile is CCOc1cc(CCC#N)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-ethoxyphenyl)propanenitrile?
The InChIKey is QOSDBBGXBVGHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO/c1-2-14-11-8-9(4-3-7-13)5-6-10(11)12/h5-6,8H,2-4H2,1H3.
What are the key properties of 3-(4-chloro-3-ethoxyphenyl)propanenitrile?
3-(4-chloro-3-ethoxyphenyl)propanenitrile has a molecular weight of 209.68 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-ethoxyphenyl)propanenitrile is sourced from PubChem (CID 84781038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).