4-chloro-3-[(2-chloropyrimidin-5-yl)oxymethyl]benzonitrile

C12H7Cl2N3O — CID 142330662

IUPAC4-chloro-3-[(2-chloropyrimidin-5-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(Cl)c(COc2cnc(Cl)nc2)c1
InChIInChI=1S/C12H7Cl2N3O/c13-11-2-1-8(4-15)3-9(11)7-18-10-5-16-12(14)17-6-10/h1-3,5-6H,7H2
InChIKeyRFRAZQOHFDJKQA-UHFFFAOYSA-N
MW280.11 g/mol
LogP3.23
Rot. Bonds3

About 4-chloro-3-[(2-chloropyrimidin-5-yl)oxymethyl]benzonitrile

4-chloro-3-[(2-chloropyrimidin-5-yl)oxymethyl]benzonitrile (PubChem CID 142330662) has the molecular formula C12H7Cl2N3O and a molecular weight of 280.11 g/mol. Its IUPAC name is 4-chloro-3-[(2-chloropyrimidin-5-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[(2-chloropyrimidin-5-yl)oxymethyl]benzonitrile
PubChem CID142330662
Molecular FormulaC12H7Cl2N3O
Molecular Weight280.11 g/mol
Exact Mass279.00
IUPAC Name4-chloro-3-[(2-chloropyrimidin-5-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(Cl)c(COc2cnc(Cl)nc2)c1
InChIInChI=1S/C12H7Cl2N3O/c13-11-2-1-8(4-15)3-9(11)7-18-10-5-16-12(14)17-6-10/h1-3,5-6H,7H2
InChIKeyRFRAZQOHFDJKQA-UHFFFAOYSA-N
XLogP3.23
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.11
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 65317709
2-chloro-5-[(2-chloro-5-dimethylphosphorylphenyl)methoxy]pyrimidine
CID 134457589
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
4-[(2-chloro-5-nitrophenyl)methoxy]benzonitrile
CID 43169197
4-[(4-chloro-3-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481523
3-amino-4-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 65318301
4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481658
1,4-dichloro-2-[(4-chlorophenoxy)methyl]benzene
CID 65317932
3-[(6-bromo-3-pyridinyl)oxymethyl]-4-methoxybenzonitrile
CID 103893874
3-chloro-4-[(3-methoxyphenoxy)methyl]benzonitrile
CID 102665777
4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102669461
4-[(2-chloro-5-fluorophenyl)methoxy]-3-ethoxybenzonitrile
CID 102616079

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2-chloropyrimidin-5-yl)oxymethyl]benzonitrile?
The IUPAC name of 4-chloro-3-[(2-chloropyrimidin-5-yl)oxymethyl]benzonitrile (CID 142330662) is 4-chloro-3-[(2-chloropyrimidin-5-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 4-chloro-3-[(2-chloropyrimidin-5-yl)oxymethyl]benzonitrile?
The canonical SMILES for 4-chloro-3-[(2-chloropyrimidin-5-yl)oxymethyl]benzonitrile is N#Cc1ccc(Cl)c(COc2cnc(Cl)nc2)c1.
What is the InChIKey of 4-chloro-3-[(2-chloropyrimidin-5-yl)oxymethyl]benzonitrile?
The InChIKey is RFRAZQOHFDJKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N3O/c13-11-2-1-8(4-15)3-9(11)7-18-10-5-16-12(14)17-6-10/h1-3,5-6H,7H2.
What are the key properties of 4-chloro-3-[(2-chloropyrimidin-5-yl)oxymethyl]benzonitrile?
4-chloro-3-[(2-chloropyrimidin-5-yl)oxymethyl]benzonitrile has a molecular weight of 280.11 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2-chloropyrimidin-5-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 142330662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).