3-methyl-3-naphthalen-2-yloxirane-2-carbonitrile

C14H11NO — CID 165444822

IUPAC3-methyl-3-naphthalen-2-yloxirane-2-carbonitrile
SMILESCC1(c2ccc3ccccc3c2)OC1C#N
InChIInChI=1S/C14H11NO/c1-14(13(9-15)16-14)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13H,1H3
InChIKeyVDBMCOVPJUBJBO-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.98
Rot. Bonds1

About 3-methyl-3-naphthalen-2-yloxirane-2-carbonitrile

3-methyl-3-naphthalen-2-yloxirane-2-carbonitrile (PubChem CID 165444822) has the molecular formula C14H11NO and a molecular weight of 209.25 g/mol. Its IUPAC name is 3-methyl-3-naphthalen-2-yloxirane-2-carbonitrile.

Molecular Properties

Compound Name3-methyl-3-naphthalen-2-yloxirane-2-carbonitrile
PubChem CID165444822
Molecular FormulaC14H11NO
Molecular Weight209.25 g/mol
Exact Mass209.08
IUPAC Name3-methyl-3-naphthalen-2-yloxirane-2-carbonitrile
SMILESCC1(c2ccc3ccccc3c2)OC1C#N
InChIInChI=1S/C14H11NO/c1-14(13(9-15)16-14)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13H,1H3
InChIKeyVDBMCOVPJUBJBO-UHFFFAOYSA-N
XLogP2.98
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-methyl-3-naphthalen-2-yloxirane-2-carbonitrile?
The IUPAC name of 3-methyl-3-naphthalen-2-yloxirane-2-carbonitrile (CID 165444822) is 3-methyl-3-naphthalen-2-yloxirane-2-carbonitrile.
What is the SMILES notation for 3-methyl-3-naphthalen-2-yloxirane-2-carbonitrile?
The canonical SMILES for 3-methyl-3-naphthalen-2-yloxirane-2-carbonitrile is CC1(c2ccc3ccccc3c2)OC1C#N.
What is the InChIKey of 3-methyl-3-naphthalen-2-yloxirane-2-carbonitrile?
The InChIKey is VDBMCOVPJUBJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO/c1-14(13(9-15)16-14)12-7-6-10-4-2-3-5-11(10)8-12/h2-8,13H,1H3.
What are the key properties of 3-methyl-3-naphthalen-2-yloxirane-2-carbonitrile?
3-methyl-3-naphthalen-2-yloxirane-2-carbonitrile has a molecular weight of 209.25 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-naphthalen-2-yloxirane-2-carbonitrile is sourced from PubChem (CID 165444822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).