3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile

C18H12ClNO — CID 102665796

IUPAC3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile
SMILESN#Cc1ccc(COc2cccc3ccccc23)c(Cl)c1
InChIInChI=1S/C18H12ClNO/c19-17-10-13(11-20)8-9-15(17)12-21-18-7-3-5-14-4-1-2-6-16(14)18/h1-10H,12H2
InChIKeyHDNJZDMUDUOJMT-UHFFFAOYSA-N
MW293.75 g/mol
LogP4.94
Rot. Bonds3

About 3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile

3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile (PubChem CID 102665796) has the molecular formula C18H12ClNO and a molecular weight of 293.75 g/mol. Its IUPAC name is 3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile
PubChem CID102665796
Molecular FormulaC18H12ClNO
Molecular Weight293.75 g/mol
Exact Mass293.06
IUPAC Name3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile
SMILESN#Cc1ccc(COc2cccc3ccccc23)c(Cl)c1
InChIInChI=1S/C18H12ClNO/c19-17-10-13(11-20)8-9-15(17)12-21-18-7-3-5-14-4-1-2-6-16(14)18/h1-10H,12H2
InChIKeyHDNJZDMUDUOJMT-UHFFFAOYSA-N
XLogP4.94
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776
3-chloro-4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 102665921
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid
CID 102663373
4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665767
4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668795
1-[(2-chloro-4-methylphenyl)methoxy]naphthalene
CID 106870276
3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile
CID 102669452
4-[[2-(bromomethyl)-6-methoxyphenoxy]methyl]-3-chlorobenzonitrile
CID 102668773
3-chloro-4-(1,2,3,4-tetrahydroquinolin-8-yloxymethyl)benzonitrile
CID 102669506
3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid
CID 102663377
4-[(4-bromo-2-chlorophenoxy)methyl]-3-chlorobenzonitrile
CID 102665843

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile?
The IUPAC name of 3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile (CID 102665796) is 3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile?
The canonical SMILES for 3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile is N#Cc1ccc(COc2cccc3ccccc23)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile?
The InChIKey is HDNJZDMUDUOJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO/c19-17-10-13(11-20)8-9-15(17)12-21-18-7-3-5-14-4-1-2-6-16(14)18/h1-10H,12H2.
What are the key properties of 3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile?
3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile has a molecular weight of 293.75 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile is sourced from PubChem (CID 102665796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).