2-[4-(3,5-dioxomorpholin-4-yl)phenyl]acetonitrile

C12H10N2O3 — CID 60975635

IUPAC2-[4-(3,5-dioxomorpholin-4-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(N2C(=O)COCC2=O)cc1
InChIInChI=1S/C12H10N2O3/c13-6-5-9-1-3-10(4-2-9)14-11(15)7-17-8-12(14)16/h1-4H,5,7-8H2
InChIKeyBDUKMJVDOCTMNU-UHFFFAOYSA-N
MW230.22 g/mol
LogP0.64
Rot. Bonds2

About 2-[4-(3,5-dioxomorpholin-4-yl)phenyl]acetonitrile

2-[4-(3,5-dioxomorpholin-4-yl)phenyl]acetonitrile (PubChem CID 60975635) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-[4-(3,5-dioxomorpholin-4-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(3,5-dioxomorpholin-4-yl)phenyl]acetonitrile
PubChem CID60975635
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name2-[4-(3,5-dioxomorpholin-4-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(N2C(=O)COCC2=O)cc1
InChIInChI=1S/C12H10N2O3/c13-6-5-9-1-3-10(4-2-9)14-11(15)7-17-8-12(14)16/h1-4H,5,7-8H2
InChIKeyBDUKMJVDOCTMNU-UHFFFAOYSA-N
XLogP0.64
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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CID 107089486
2-[4-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)methyl]phenyl]acetonitrile
CID 110457877
2-[4-(2,6-dimethyl-4-oxo-1-pyridinyl)phenyl]acetonitrile
CID 79884933
2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile
CID 82537637
4-[3-(hydroxymethyl)phenyl]morpholine-3,5-dione
CID 61328558
1-[4-(cyanomethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715996
2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile
CID 83083977
2-[4-(4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetonitrile
CID 82591020
2-[4-[(1-cyclopropyl-2,5-dioxopyrrolidin-3-yl)amino]phenyl]acetonitrile
CID 61061098
2-[4-(5-methylpyrazol-1-yl)phenyl]acetonitrile
CID 117287094
2-[4-(2,5-dioxopyrrolidin-1-yl)phenoxy]acetonitrile
CID 43243082
N-[4-(cyanomethyl)phenyl]-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 9260093

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dioxomorpholin-4-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(3,5-dioxomorpholin-4-yl)phenyl]acetonitrile (CID 60975635) is 2-[4-(3,5-dioxomorpholin-4-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(3,5-dioxomorpholin-4-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(3,5-dioxomorpholin-4-yl)phenyl]acetonitrile is N#CCc1ccc(N2C(=O)COCC2=O)cc1.
What is the InChIKey of 2-[4-(3,5-dioxomorpholin-4-yl)phenyl]acetonitrile?
The InChIKey is BDUKMJVDOCTMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c13-6-5-9-1-3-10(4-2-9)14-11(15)7-17-8-12(14)16/h1-4H,5,7-8H2.
What are the key properties of 2-[4-(3,5-dioxomorpholin-4-yl)phenyl]acetonitrile?
2-[4-(3,5-dioxomorpholin-4-yl)phenyl]acetonitrile has a molecular weight of 230.22 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dioxomorpholin-4-yl)phenyl]acetonitrile is sourced from PubChem (CID 60975635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).