3-[4-(dimethylamino)phenyl]-3-methyloxirane-2-carbonitrile

C12H14N2O — CID 130542046

IUPAC3-[4-(dimethylamino)phenyl]-3-methyloxirane-2-carbonitrile
SMILESCN(C)c1ccc(C2(C)OC2C#N)cc1
InChIInChI=1S/C12H14N2O/c1-12(11(8-13)15-12)9-4-6-10(7-5-9)14(2)3/h4-7,11H,1-3H3
InChIKeySMYKYZGUUPNPSO-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.89
Rot. Bonds2

About 3-[4-(dimethylamino)phenyl]-3-methyloxirane-2-carbonitrile

3-[4-(dimethylamino)phenyl]-3-methyloxirane-2-carbonitrile (PubChem CID 130542046) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-3-methyloxirane-2-carbonitrile.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-3-methyloxirane-2-carbonitrile
PubChem CID130542046
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-[4-(dimethylamino)phenyl]-3-methyloxirane-2-carbonitrile
SMILESCN(C)c1ccc(C2(C)OC2C#N)cc1
InChIInChI=1S/C12H14N2O/c1-12(11(8-13)15-12)9-4-6-10(7-5-9)14(2)3/h4-7,11H,1-3H3
InChIKeySMYKYZGUUPNPSO-UHFFFAOYSA-N
XLogP1.89
TPSA39.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.89
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-3-methyloxirane-2-carbonitrile?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-3-methyloxirane-2-carbonitrile (CID 130542046) is 3-[4-(dimethylamino)phenyl]-3-methyloxirane-2-carbonitrile.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-3-methyloxirane-2-carbonitrile?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-3-methyloxirane-2-carbonitrile is CN(C)c1ccc(C2(C)OC2C#N)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-3-methyloxirane-2-carbonitrile?
The InChIKey is SMYKYZGUUPNPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-12(11(8-13)15-12)9-4-6-10(7-5-9)14(2)3/h4-7,11H,1-3H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-3-methyloxirane-2-carbonitrile?
3-[4-(dimethylamino)phenyl]-3-methyloxirane-2-carbonitrile has a molecular weight of 202.26 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-3-methyloxirane-2-carbonitrile is sourced from PubChem (CID 130542046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).