1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile

C13H14ClNO — CID 84797826

IUPAC1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile
SMILESCCOc1cc(C2(C#N)CCC2)ccc1Cl
InChIInChI=1S/C13H14ClNO/c1-2-16-12-8-10(4-5-11(12)14)13(9-15)6-3-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyXNBJGCSWVJNLFK-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.68
Rot. Bonds3

About 1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile

1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile (PubChem CID 84797826) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile
PubChem CID84797826
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile
SMILESCCOc1cc(C2(C#N)CCC2)ccc1Cl
InChIInChI=1S/C13H14ClNO/c1-2-16-12-8-10(4-5-11(12)14)13(9-15)6-3-7-13/h4-5,8H,2-3,6-7H2,1H3
InChIKeyXNBJGCSWVJNLFK-UHFFFAOYSA-N
XLogP3.68
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-ethoxy-3-methoxyphenyl)cyclopropane-1-carbonitrile
CID 116989214
1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 83707869
3-(4-ethoxy-3-fluorophenyl)oxetane-3-carbonitrile
CID 116873153
1-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 131908217
1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116943692
3-(4-chloro-3-ethoxyphenyl)propanenitrile
CID 84781038
1-(3-formyl-4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 140857950
4-(3,4-dichlorophenyl)oxane-4-carbonitrile
CID 43164277
1-[3-(3-ethoxyphenyl)phenyl]cyclopropane-1-carbonitrile
CID 169409151
cis-(1R,3S)-1-(3,4-dichlorophenyl)-3-methylcyclohexane-1-carbonitrile
CID 118055097
4-(4-ethoxyphenyl)piperidine-4-carbonitrile
CID 46941924
1-chloro-2-ethoxy-4-fluorobenzene
CID 2773702

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile (CID 84797826) is 1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile is CCOc1cc(C2(C#N)CCC2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile?
The InChIKey is XNBJGCSWVJNLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-2-16-12-8-10(4-5-11(12)14)13(9-15)6-3-7-13/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile?
1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile has a molecular weight of 235.71 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 84797826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).