4-(3-chloro-5-methylbenzoyl)morpholine-2-carbonitrile

C13H13ClN2O2 — CID 81005565

IUPAC4-(3-chloro-5-methylbenzoyl)morpholine-2-carbonitrile
SMILESCc1cc(Cl)cc(C(=O)N2CCOC(C#N)C2)c1
InChIInChI=1S/C13H13ClN2O2/c1-9-4-10(6-11(14)5-9)13(17)16-2-3-18-12(7-15)8-16/h4-6,12H,2-3,8H2,1H3
InChIKeyYOICJQYCPDLFQK-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.01
Rot. Bonds1

About 4-(3-chloro-5-methylbenzoyl)morpholine-2-carbonitrile

4-(3-chloro-5-methylbenzoyl)morpholine-2-carbonitrile (PubChem CID 81005565) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 4-(3-chloro-5-methylbenzoyl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(3-chloro-5-methylbenzoyl)morpholine-2-carbonitrile
PubChem CID81005565
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name4-(3-chloro-5-methylbenzoyl)morpholine-2-carbonitrile
SMILESCc1cc(Cl)cc(C(=O)N2CCOC(C#N)C2)c1
InChIInChI=1S/C13H13ClN2O2/c1-9-4-10(6-11(14)5-9)13(17)16-2-3-18-12(7-15)8-16/h4-6,12H,2-3,8H2,1H3
InChIKeyYOICJQYCPDLFQK-UHFFFAOYSA-N
XLogP2.01
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile
CID 78945545
4-(3,5-dimethoxybenzoyl)morpholine-2-carbonitrile
CID 78945956
4-(3,4-dichlorobenzoyl)morpholine-2-carbonitrile
CID 78945567
4-(3-chloro-4-fluorobenzoyl)morpholine-2-carbonitrile
CID 81435497
4-[2-chloro-6-(methylamino)pyridine-4-carbonyl]morpholine-2-carbonitrile
CID 78954257
4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile
CID 78945954
4-(2-fluoro-4-methylbenzoyl)morpholine-2-carbonitrile
CID 71977681
4-[5-chloro-2-(methylamino)benzoyl]morpholine-2-carbonitrile
CID 79676191
4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbonitrile
CID 78945745
4-(2-aminopyridine-4-carbonyl)morpholine-2-carbonitrile
CID 79676652
4-(2,6-difluoro-3-methylbenzoyl)morpholine-2-carbonitrile
CID 82814599
4-(3-methylsulfonylbenzoyl)morpholine-2-carbonitrile
CID 78945893

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-5-methylbenzoyl)morpholine-2-carbonitrile?
The IUPAC name of 4-(3-chloro-5-methylbenzoyl)morpholine-2-carbonitrile (CID 81005565) is 4-(3-chloro-5-methylbenzoyl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(3-chloro-5-methylbenzoyl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(3-chloro-5-methylbenzoyl)morpholine-2-carbonitrile is Cc1cc(Cl)cc(C(=O)N2CCOC(C#N)C2)c1.
What is the InChIKey of 4-(3-chloro-5-methylbenzoyl)morpholine-2-carbonitrile?
The InChIKey is YOICJQYCPDLFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-9-4-10(6-11(14)5-9)13(17)16-2-3-18-12(7-15)8-16/h4-6,12H,2-3,8H2,1H3.
What are the key properties of 4-(3-chloro-5-methylbenzoyl)morpholine-2-carbonitrile?
4-(3-chloro-5-methylbenzoyl)morpholine-2-carbonitrile has a molecular weight of 264.71 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-methylbenzoyl)morpholine-2-carbonitrile is sourced from PubChem (CID 81005565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).