3-(4-methylphenyl)oxirane-2,2-dicarbonitrile

C11H8N2O — CID 10877791

IUPAC3-(4-methylphenyl)oxirane-2,2-dicarbonitrile
SMILESCc1ccc(C2OC2(C#N)C#N)cc1
InChIInChI=1S/C11H8N2O/c1-8-2-4-9(5-3-8)10-11(6-12,7-13)14-10/h2-5,10H,1H3
InChIKeyVXUMZBYAEWRMPY-UHFFFAOYSA-N
MW184.20 g/mol
LogP1.85
Rot. Bonds1

About 3-(4-methylphenyl)oxirane-2,2-dicarbonitrile

3-(4-methylphenyl)oxirane-2,2-dicarbonitrile (PubChem CID 10877791) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 3-(4-methylphenyl)oxirane-2,2-dicarbonitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)oxirane-2,2-dicarbonitrile
PubChem CID10877791
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name3-(4-methylphenyl)oxirane-2,2-dicarbonitrile
SMILESCc1ccc(C2OC2(C#N)C#N)cc1
InChIInChI=1S/C11H8N2O/c1-8-2-4-9(5-3-8)10-11(6-12,7-13)14-10/h2-5,10H,1H3
InChIKeyVXUMZBYAEWRMPY-UHFFFAOYSA-N
XLogP1.85
TPSA60.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,3R)-2-cyano-3-(4-methylphenyl)oxirane-2-carboximidate
CID 15416202
(1S,3R,5R,8R)-1-ethyl-6-imino-8-methyl-3-(4-methylphenyl)-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 98350017
3,3-difluoro-2-(4-methylphenyl)-2H-furan
CID 23655998
benzyl N-[(Z)-[amino-[(2R,3R)-2-cyano-3-(4-methylphenyl)oxiran-2-yl]methylidene]amino]carbamate
CID 15506731
2,2-dimethyl-4-(4-methylphenyl)oxetane
CID 12731994
(2S,3S)-3-(4-chlorophenyl)-2-(2-methylprop-1-enyl)oxirane-2-carbonitrile
CID 100985799
ethane;1-methyl-4-[4-(4-methylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 153373655
8-ethyl-6-imino-3-(4-methylphenyl)-1-propyl-2,7-dioxabicyclo[3.2.1]octane-4,4,5-tricarbonitrile
CID 4632151
methyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate
CID 101238052
dimethyl 2,2-dicyano-3-(4-methylphenyl)cyclopropane-1,1-dicarboxylate
CID 101424727
(2S,3R)-2-(4-methylphenyl)oxolane-3-carbonitrile
CID 102375456
(4S,5R)-2-amino-4,5-bis(4-methylphenyl)cyclopent-2-ene-1,1,3-tricarbonitrile
CID 102123342

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)oxirane-2,2-dicarbonitrile?
The IUPAC name of 3-(4-methylphenyl)oxirane-2,2-dicarbonitrile (CID 10877791) is 3-(4-methylphenyl)oxirane-2,2-dicarbonitrile.
What is the SMILES notation for 3-(4-methylphenyl)oxirane-2,2-dicarbonitrile?
The canonical SMILES for 3-(4-methylphenyl)oxirane-2,2-dicarbonitrile is Cc1ccc(C2OC2(C#N)C#N)cc1.
What is the InChIKey of 3-(4-methylphenyl)oxirane-2,2-dicarbonitrile?
The InChIKey is VXUMZBYAEWRMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c1-8-2-4-9(5-3-8)10-11(6-12,7-13)14-10/h2-5,10H,1H3.
What are the key properties of 3-(4-methylphenyl)oxirane-2,2-dicarbonitrile?
3-(4-methylphenyl)oxirane-2,2-dicarbonitrile has a molecular weight of 184.20 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)oxirane-2,2-dicarbonitrile is sourced from PubChem (CID 10877791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).