3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile

C11H10ClNO2 — CID 102665988

IUPAC3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile
SMILESN#Cc1ccc(COC2COC2)c(Cl)c1
InChIInChI=1S/C11H10ClNO2/c12-11-3-8(4-13)1-2-9(11)5-15-10-6-14-7-10/h1-3,10H,5-7H2
InChIKeyNXOMHJXMLHEFQT-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.13
Rot. Bonds3

About 3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile

3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile (PubChem CID 102665988) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is 3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile
PubChem CID102665988
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Name3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile
SMILESN#Cc1ccc(COC2COC2)c(Cl)c1
InChIInChI=1S/C11H10ClNO2/c12-11-3-8(4-13)1-2-9(11)5-15-10-6-14-7-10/h1-3,10H,5-7H2
InChIKeyNXOMHJXMLHEFQT-UHFFFAOYSA-N
XLogP2.13
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-2-chlorophenyl)methoxy]oxetane
CID 102607207
3-chloro-4-[(2-methylcyclohexyl)oxymethyl]benzonitrile
CID 102665812
3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile
CID 114481616
3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile
CID 63556454
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
5-chloro-2-(oxetan-3-yloxymethyl)aniline
CID 102605621
3-chloro-4-[(4-chlorophenyl)methoxymethyl]benzonitrile
CID 102665943
3-chloro-4-[(oxan-4-ylmethylamino)methyl]benzonitrile
CID 102664536
4-(butoxymethyl)-3-chlorobenzonitrile
CID 102665874
3-chloro-4-(3,3-dimethylbutoxymethyl)benzonitrile
CID 102665948
4-[(2-bromophenyl)methoxymethyl]-3-chlorobenzonitrile
CID 102665969
3-chloro-4-(2-cyanoethyl)benzonitrile
CID 131029307

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile?
The IUPAC name of 3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile (CID 102665988) is 3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile?
The canonical SMILES for 3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile is N#Cc1ccc(COC2COC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile?
The InChIKey is NXOMHJXMLHEFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c12-11-3-8(4-13)1-2-9(11)5-15-10-6-14-7-10/h1-3,10H,5-7H2.
What are the key properties of 3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile?
3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile has a molecular weight of 223.66 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(oxetan-3-yloxymethyl)benzonitrile is sourced from PubChem (CID 102665988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).