2-chloro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile

C13H14ClNO2 — CID 103134259

IUPAC2-chloro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile
SMILESCC1CCC(COc2ccc(C#N)c(Cl)c2)O1
InChIInChI=1S/C13H14ClNO2/c1-9-2-4-12(17-9)8-16-11-5-3-10(7-15)13(14)6-11/h3,5-6,9,12H,2,4,8H2,1H3
InChIKeyRFHPKQOCLRCKBC-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.16
Rot. Bonds3

About 2-chloro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile

2-chloro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile (PubChem CID 103134259) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 2-chloro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile
PubChem CID103134259
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name2-chloro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile
SMILESCC1CCC(COc2ccc(C#N)c(Cl)c2)O1
InChIInChI=1S/C13H14ClNO2/c1-9-2-4-12(17-9)8-16-11-5-3-10(7-15)13(14)6-11/h3,5-6,9,12H,2,4,8H2,1H3
InChIKeyRFHPKQOCLRCKBC-UHFFFAOYSA-N
XLogP3.16
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile
CID 103143092
2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile
CID 87485257
[2-chloro-4-[(5-methyloxolan-2-yl)methoxy]phenyl]methanamine
CID 103132539
2-[(5-methyloxolan-2-yl)methoxy]benzonitrile
CID 103134244
2-chloro-4-(2-ethylbutoxy)benzonitrile
CID 102724077
2-chloro-4-(2,2-dimethoxyethoxy)benzonitrile
CID 102724649
2-[[3-(chloromethyl)phenoxy]methyl]-5-methyloxolane
CID 103135320
2-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)benzonitrile
CID 114265265
N-methyl-1-[4-[(5-methyloxolan-2-yl)methoxy]phenyl]methanamine
CID 103132805
2-chloro-4-(2-methylbutoxy)benzonitrile
CID 102674615
2-bromo-5-[(5-methyloxolan-2-yl)methoxy]benzaldehyde
CID 103134514
2-chloro-4-(2-hydroxyethoxy)benzonitrile
CID 62948337

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile?
The IUPAC name of 2-chloro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile (CID 103134259) is 2-chloro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile?
The canonical SMILES for 2-chloro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile is CC1CCC(COc2ccc(C#N)c(Cl)c2)O1.
What is the InChIKey of 2-chloro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile?
The InChIKey is RFHPKQOCLRCKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-9-2-4-12(17-9)8-16-11-5-3-10(7-15)13(14)6-11/h3,5-6,9,12H,2,4,8H2,1H3.
What are the key properties of 2-chloro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile?
2-chloro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile has a molecular weight of 251.71 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(5-methyloxolan-2-yl)methoxy]benzonitrile is sourced from PubChem (CID 103134259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).