2-methyl-2-[(2S)-2-phenylbut-3-en-2-yl]propanedinitrile

C14H14N2 — CID 138979040

IUPAC2-methyl-2-[(2S)-2-phenylbut-3-en-2-yl]propanedinitrile
SMILESC=C[C@@](C)(c1ccccc1)C(C)(C#N)C#N
InChIInChI=1S/C14H14N2/c1-4-14(3,13(2,10-15)11-16)12-8-6-5-7-9-12/h4-9H,1H2,2-3H3/t14-/m0/s1
InChIKeyBFKRPIFTRBSFAP-AWEZNQCLSA-N
MW210.28 g/mol
LogP3.18
Rot. Bonds3

About 2-methyl-2-[(2S)-2-phenylbut-3-en-2-yl]propanedinitrile

2-methyl-2-[(2S)-2-phenylbut-3-en-2-yl]propanedinitrile (PubChem CID 138979040) has the molecular formula C14H14N2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 2-methyl-2-[(2S)-2-phenylbut-3-en-2-yl]propanedinitrile.

Molecular Properties

Compound Name2-methyl-2-[(2S)-2-phenylbut-3-en-2-yl]propanedinitrile
PubChem CID138979040
Molecular FormulaC14H14N2
Molecular Weight210.28 g/mol
Exact Mass210.12
IUPAC Name2-methyl-2-[(2S)-2-phenylbut-3-en-2-yl]propanedinitrile
SMILESC=C[C@@](C)(c1ccccc1)C(C)(C#N)C#N
InChIInChI=1S/C14H14N2/c1-4-14(3,13(2,10-15)11-16)12-8-6-5-7-9-12/h4-9H,1H2,2-3H3/t14-/m0/s1
InChIKeyBFKRPIFTRBSFAP-AWEZNQCLSA-N
XLogP3.18
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Benzonitrile
CID 7505
Tert-Butylbenzene
CID 7366
Phenylacetonitrile
CID 8794
Isophthalonitrile
CID 12276
Phthalonitrile
CID 7042
Benzenepropanenitrile
CID 12581
Diphenylacetonitrile
CID 6837
3-Tolunitrile
CID 12104
p-Tolunitrile
CID 7724
2-Methylbenzonitrile
CID 10721
4-Isopropylbenzonitrile
CID 26289
tert-Amylbenzene
CID 16295

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2S)-2-phenylbut-3-en-2-yl]propanedinitrile?
The IUPAC name of 2-methyl-2-[(2S)-2-phenylbut-3-en-2-yl]propanedinitrile (CID 138979040) is 2-methyl-2-[(2S)-2-phenylbut-3-en-2-yl]propanedinitrile.
What is the SMILES notation for 2-methyl-2-[(2S)-2-phenylbut-3-en-2-yl]propanedinitrile?
The canonical SMILES for 2-methyl-2-[(2S)-2-phenylbut-3-en-2-yl]propanedinitrile is C=C[C@@](C)(c1ccccc1)C(C)(C#N)C#N.
What is the InChIKey of 2-methyl-2-[(2S)-2-phenylbut-3-en-2-yl]propanedinitrile?
The InChIKey is BFKRPIFTRBSFAP-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H14N2/c1-4-14(3,13(2,10-15)11-16)12-8-6-5-7-9-12/h4-9H,1H2,2-3H3/t14-/m0/s1.
What are the key properties of 2-methyl-2-[(2S)-2-phenylbut-3-en-2-yl]propanedinitrile?
2-methyl-2-[(2S)-2-phenylbut-3-en-2-yl]propanedinitrile has a molecular weight of 210.28 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2S)-2-phenylbut-3-en-2-yl]propanedinitrile is sourced from PubChem (CID 138979040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).