5-chloro-2-(morpholin-4-ylmethyl)benzonitrile

C12H13ClN2O — CID 118537804

IUPAC5-chloro-2-(morpholin-4-ylmethyl)benzonitrile
SMILESN#Cc1cc(Cl)ccc1CN1CCOCC1
InChIInChI=1S/C12H13ClN2O/c13-12-2-1-10(11(7-12)8-14)9-15-3-5-16-6-4-15/h1-2,7H,3-6,9H2
InChIKeyREMMFJIMSWILET-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.04
Rot. Bonds2

About 5-chloro-2-(morpholin-4-ylmethyl)benzonitrile

5-chloro-2-(morpholin-4-ylmethyl)benzonitrile (PubChem CID 118537804) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 5-chloro-2-(morpholin-4-ylmethyl)benzonitrile.

Molecular Properties

Compound Name5-chloro-2-(morpholin-4-ylmethyl)benzonitrile
PubChem CID118537804
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name5-chloro-2-(morpholin-4-ylmethyl)benzonitrile
SMILESN#Cc1cc(Cl)ccc1CN1CCOCC1
InChIInChI=1S/C12H13ClN2O/c13-12-2-1-10(11(7-12)8-14)9-15-3-5-16-6-4-15/h1-2,7H,3-6,9H2
InChIKeyREMMFJIMSWILET-UHFFFAOYSA-N
XLogP2.04
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(bromomethyl)benzonitrile;5-bromo-2-(morpholin-4-ylmethyl)benzonitrile
CID 160520064
5-chloro-2-(1,4-oxazepan-4-ylmethyl)aniline
CID 62986873
2-fluoro-4-(morpholin-4-ylmethyl)benzonitrile
CID 66703677
4-[7-chloro-4-(morpholin-4-ylmethyl)quinolin-2-yl]benzonitrile
CID 171492279
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine chloride
CID 53351457
4-[(5-chloro-2-methoxyphenyl)methyl]morpholine;hydrochloride
CID 16682270
2-fluoro-5-(1,4-oxazepan-4-ylmethyl)benzonitrile
CID 103758445
4-[[4-bromo-2-(morpholin-4-ylmethyl)phenyl]methyl]morpholine;1-[[4-chloro-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
CID 70566541
5-chloro-2-[[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzonitrile
CID 124619037
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 8693348
5-chloro-2-(cyanomethyl)benzonitrile
CID 12668062
5-chloro-2-[[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methyl]benzonitrile
CID 167927928

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(morpholin-4-ylmethyl)benzonitrile?
The IUPAC name of 5-chloro-2-(morpholin-4-ylmethyl)benzonitrile (CID 118537804) is 5-chloro-2-(morpholin-4-ylmethyl)benzonitrile.
What is the SMILES notation for 5-chloro-2-(morpholin-4-ylmethyl)benzonitrile?
The canonical SMILES for 5-chloro-2-(morpholin-4-ylmethyl)benzonitrile is N#Cc1cc(Cl)ccc1CN1CCOCC1.
What is the InChIKey of 5-chloro-2-(morpholin-4-ylmethyl)benzonitrile?
The InChIKey is REMMFJIMSWILET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c13-12-2-1-10(11(7-12)8-14)9-15-3-5-16-6-4-15/h1-2,7H,3-6,9H2.
What are the key properties of 5-chloro-2-(morpholin-4-ylmethyl)benzonitrile?
5-chloro-2-(morpholin-4-ylmethyl)benzonitrile has a molecular weight of 236.70 g/mol, XLogP of 2.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(morpholin-4-ylmethyl)benzonitrile is sourced from PubChem (CID 118537804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).