4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile

C14H16N2O2 — CID 78945545

IUPAC4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile
SMILESCc1cc(C)cc(C(=O)N2CCOC(C#N)C2)c1
InChIInChI=1S/C14H16N2O2/c1-10-5-11(2)7-12(6-10)14(17)16-3-4-18-13(8-15)9-16/h5-7,13H,3-4,9H2,1-2H3
InChIKeyFSQKIIFAABPIBG-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.67
Rot. Bonds1

About 4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile

4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile (PubChem CID 78945545) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile
PubChem CID78945545
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile
SMILESCc1cc(C)cc(C(=O)N2CCOC(C#N)C2)c1
InChIInChI=1S/C14H16N2O2/c1-10-5-11(2)7-12(6-10)14(17)16-3-4-18-13(8-15)9-16/h5-7,13H,3-4,9H2,1-2H3
InChIKeyFSQKIIFAABPIBG-UHFFFAOYSA-N
XLogP1.67
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile?
The IUPAC name of 4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile (CID 78945545) is 4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile is Cc1cc(C)cc(C(=O)N2CCOC(C#N)C2)c1.
What is the InChIKey of 4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile?
The InChIKey is FSQKIIFAABPIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-10-5-11(2)7-12(6-10)14(17)16-3-4-18-13(8-15)9-16/h5-7,13H,3-4,9H2,1-2H3.
What are the key properties of 4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile?
4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile has a molecular weight of 244.29 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile is sourced from PubChem (CID 78945545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).