2-[[2-(3-methylphenyl)oxiran-2-yl]methyl]-2-(2-oxopropyl)propanedinitrile

C16H16N2O2 — CID 86187359

IUPAC2-[[2-(3-methylphenyl)oxiran-2-yl]methyl]-2-(2-oxopropyl)propanedinitrile
SMILESCC(=O)CC(C#N)(C#N)CC1(c2cccc(C)c2)CO1
InChIInChI=1S/C16H16N2O2/c1-12-4-3-5-14(6-12)16(11-20-16)8-15(9-17,10-18)7-13(2)19/h3-6H,7-8,11H2,1-2H3
InChIKeyHMZICILSXGCKPF-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.62
Rot. Bonds5

About 2-[[2-(3-methylphenyl)oxiran-2-yl]methyl]-2-(2-oxopropyl)propanedinitrile

2-[[2-(3-methylphenyl)oxiran-2-yl]methyl]-2-(2-oxopropyl)propanedinitrile (PubChem CID 86187359) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[[2-(3-methylphenyl)oxiran-2-yl]methyl]-2-(2-oxopropyl)propanedinitrile.

Molecular Properties

Compound Name2-[[2-(3-methylphenyl)oxiran-2-yl]methyl]-2-(2-oxopropyl)propanedinitrile
PubChem CID86187359
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-[[2-(3-methylphenyl)oxiran-2-yl]methyl]-2-(2-oxopropyl)propanedinitrile
SMILESCC(=O)CC(C#N)(C#N)CC1(c2cccc(C)c2)CO1
InChIInChI=1S/C16H16N2O2/c1-12-4-3-5-14(6-12)16(11-20-16)8-15(9-17,10-18)7-13(2)19/h3-6H,7-8,11H2,1-2H3
InChIKeyHMZICILSXGCKPF-UHFFFAOYSA-N
XLogP2.62
TPSA77.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylphenyl)oxetan-2-yl]methanol
CID 117258789
2-methyl-2-(3-methylphenyl)oxirane
CID 62774936
4,4-difluoro-4-(3-methylphenyl)butan-2-one
CID 105451355
N-(cyanomethyl)-2-[[1-(3-methylphenyl)cyclopentyl]amino]acetamide
CID 56790178
(3S)-3-(3-methylphenyl)oxolane-3-carbonitrile
CID 125063215
(4R)-4-(iodomethyl)-4-(3-methylphenyl)-1,3-dioxan-2-one
CID 122380107
ethane;2-[1-(3-methylphenyl)cyclopropyl]acetic acid
CID 170751280
1-[1-(3-methylphenyl)cyclopropyl]butan-1-one
CID 142382203
cyanic acid;1,3-xylene
CID 174785758
[1-(3-methylphenyl)cyclopropyl]methanol
CID 55253193
1-(3-methylphenyl)cyclopent-3-ene-1-carboxylic acid
CID 65353598
N-(2-cyanobutan-2-yl)-3-methylbenzamide
CID 51089539

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylphenyl)oxiran-2-yl]methyl]-2-(2-oxopropyl)propanedinitrile?
The IUPAC name of 2-[[2-(3-methylphenyl)oxiran-2-yl]methyl]-2-(2-oxopropyl)propanedinitrile (CID 86187359) is 2-[[2-(3-methylphenyl)oxiran-2-yl]methyl]-2-(2-oxopropyl)propanedinitrile.
What is the SMILES notation for 2-[[2-(3-methylphenyl)oxiran-2-yl]methyl]-2-(2-oxopropyl)propanedinitrile?
The canonical SMILES for 2-[[2-(3-methylphenyl)oxiran-2-yl]methyl]-2-(2-oxopropyl)propanedinitrile is CC(=O)CC(C#N)(C#N)CC1(c2cccc(C)c2)CO1.
What is the InChIKey of 2-[[2-(3-methylphenyl)oxiran-2-yl]methyl]-2-(2-oxopropyl)propanedinitrile?
The InChIKey is HMZICILSXGCKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-12-4-3-5-14(6-12)16(11-20-16)8-15(9-17,10-18)7-13(2)19/h3-6H,7-8,11H2,1-2H3.
What are the key properties of 2-[[2-(3-methylphenyl)oxiran-2-yl]methyl]-2-(2-oxopropyl)propanedinitrile?
2-[[2-(3-methylphenyl)oxiran-2-yl]methyl]-2-(2-oxopropyl)propanedinitrile has a molecular weight of 268.32 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylphenyl)oxiran-2-yl]methyl]-2-(2-oxopropyl)propanedinitrile is sourced from PubChem (CID 86187359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).