2-chloro-6-(3-methylmorpholin-4-yl)benzonitrile

C12H13ClN2O — CID 55028843

IUPAC2-chloro-6-(3-methylmorpholin-4-yl)benzonitrile
SMILESCC1COCCN1c1cccc(Cl)c1C#N
InChIInChI=1S/C12H13ClN2O/c1-9-8-16-6-5-15(9)12-4-2-3-11(13)10(12)7-14/h2-4,9H,5-6,8H2,1H3
InChIKeyRRIQVUKXHKNBDH-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.44
Rot. Bonds1

About 2-chloro-6-(3-methylmorpholin-4-yl)benzonitrile

2-chloro-6-(3-methylmorpholin-4-yl)benzonitrile (PubChem CID 55028843) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-chloro-6-(3-methylmorpholin-4-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(3-methylmorpholin-4-yl)benzonitrile
PubChem CID55028843
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-chloro-6-(3-methylmorpholin-4-yl)benzonitrile
SMILESCC1COCCN1c1cccc(Cl)c1C#N
InChIInChI=1S/C12H13ClN2O/c1-9-8-16-6-5-15(9)12-4-2-3-11(13)10(12)7-14/h2-4,9H,5-6,8H2,1H3
InChIKeyRRIQVUKXHKNBDH-UHFFFAOYSA-N
XLogP2.44
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-methylmorpholin-4-yl)phenyl]ethanol
CID 43542345
1-[2-fluoro-6-[(3S)-3-methylmorpholin-4-yl]phenyl]ethanone
CID 51683134
2-(3-methylmorpholin-4-yl)-6-methylsulfonylaniline
CID 82002195
4-(4-chlorophthalazin-1-yl)-3-methylmorpholine
CID 62141543
4-[4-chloro-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine
CID 139520999
3-chloro-2-[2-(3-methylmorpholin-4-yl)propylamino]benzonitrile
CID 133352663
N-[[2-(3-methylmorpholin-4-yl)phenyl]methyl]ethanamine
CID 43542427
2-chloro-6-(2,2-dimethylpiperazin-1-yl)benzonitrile
CID 65462011
N-[[2-(3-methylmorpholin-4-yl)phenyl]methyl]propan-2-amine
CID 43542425
2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 60673959
1-[2-fluoro-6-(3-methylmorpholin-4-yl)phenyl]propan-2-amine
CID 114065968
3-[(3-methylmorpholin-4-yl)methyl]benzonitrile
CID 43429112

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-methylmorpholin-4-yl)benzonitrile?
The IUPAC name of 2-chloro-6-(3-methylmorpholin-4-yl)benzonitrile (CID 55028843) is 2-chloro-6-(3-methylmorpholin-4-yl)benzonitrile.
What is the SMILES notation for 2-chloro-6-(3-methylmorpholin-4-yl)benzonitrile?
The canonical SMILES for 2-chloro-6-(3-methylmorpholin-4-yl)benzonitrile is CC1COCCN1c1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-(3-methylmorpholin-4-yl)benzonitrile?
The InChIKey is RRIQVUKXHKNBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-9-8-16-6-5-15(9)12-4-2-3-11(13)10(12)7-14/h2-4,9H,5-6,8H2,1H3.
What are the key properties of 2-chloro-6-(3-methylmorpholin-4-yl)benzonitrile?
2-chloro-6-(3-methylmorpholin-4-yl)benzonitrile has a molecular weight of 236.70 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-methylmorpholin-4-yl)benzonitrile is sourced from PubChem (CID 55028843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).