(2S,3S)-3-(2-methylphenyl)oxirane-2-carbonitrile

C10H9NO — CID 101249405

IUPAC(2S,3S)-3-(2-methylphenyl)oxirane-2-carbonitrile
SMILESCc1ccccc1[C@@H]1O[C@H]1C#N
InChIInChI=1S/C10H9NO/c1-7-4-2-3-5-8(7)10-9(6-11)12-10/h2-5,9-10H,1H3/t9-,10-/m0/s1
InChIKeyWSNQNOFNCUAOHI-UWVGGRQHSA-N
MW159.19 g/mol
LogP1.96
Rot. Bonds1

About (2S,3S)-3-(2-methylphenyl)oxirane-2-carbonitrile

(2S,3S)-3-(2-methylphenyl)oxirane-2-carbonitrile (PubChem CID 101249405) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is (2S,3S)-3-(2-methylphenyl)oxirane-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S)-3-(2-methylphenyl)oxirane-2-carbonitrile
PubChem CID101249405
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name(2S,3S)-3-(2-methylphenyl)oxirane-2-carbonitrile
SMILESCc1ccccc1[C@@H]1O[C@H]1C#N
InChIInChI=1S/C10H9NO/c1-7-4-2-3-5-8(7)10-9(6-11)12-10/h2-5,9-10H,1H3/t9-,10-/m0/s1
InChIKeyWSNQNOFNCUAOHI-UWVGGRQHSA-N
XLogP1.96
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.96
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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Related Compounds

2,4-dimethyl-5-(2-methylphenyl)-1,3-dioxolane
CID 118140942
(2R,3R)-3-naphthalen-2-yloxirane-2-carbonitrile
CID 130405485
(2R,3S)-3-(2-methylphenyl)oxirane-2-carboxamide
CID 55266155
(2R,3R)-3-(4-bromophenyl)oxirane-2-carbonitrile
CID 102332905
methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 14295972
3-quinolin-2-yloxirane-2-carbonitrile
CID 19919163
(2S,6R)-4-chloro-2,6-bis(2-methylphenyl)oxane
CID 11033937
azane;1,2-xylene;hydrate
CID 158522930
CID 174747854
CID 174747854
ethyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 101190236
[(2S,4S,5S)-5-(2-methylphenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 141385272
1,2-xylene
CID 173422016

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(2-methylphenyl)oxirane-2-carbonitrile?
The IUPAC name of (2S,3S)-3-(2-methylphenyl)oxirane-2-carbonitrile (CID 101249405) is (2S,3S)-3-(2-methylphenyl)oxirane-2-carbonitrile.
What is the SMILES notation for (2S,3S)-3-(2-methylphenyl)oxirane-2-carbonitrile?
The canonical SMILES for (2S,3S)-3-(2-methylphenyl)oxirane-2-carbonitrile is Cc1ccccc1[C@@H]1O[C@H]1C#N.
What is the InChIKey of (2S,3S)-3-(2-methylphenyl)oxirane-2-carbonitrile?
The InChIKey is WSNQNOFNCUAOHI-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H9NO/c1-7-4-2-3-5-8(7)10-9(6-11)12-10/h2-5,9-10H,1H3/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-3-(2-methylphenyl)oxirane-2-carbonitrile?
(2S,3S)-3-(2-methylphenyl)oxirane-2-carbonitrile has a molecular weight of 159.19 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(2-methylphenyl)oxirane-2-carbonitrile is sourced from PubChem (CID 101249405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).