(2R)-2-(4-methylphenyl)ethane-1,1,2-tricarbonitrile

C12H9N3 — CID 124673889

IUPAC(2R)-2-(4-methylphenyl)ethane-1,1,2-tricarbonitrile
SMILESCc1ccc([C@H](C#N)C(C#N)C#N)cc1
InChIInChI=1S/C12H9N3/c1-9-2-4-10(5-3-9)12(8-15)11(6-13)7-14/h2-5,11-12H,1H3/t12-/m0/s1
InChIKeyAWXFODOTCMJDHR-LBPRGKRZSA-N
MW195.22 g/mol
LogP2.27
Rot. Bonds2

About (2R)-2-(4-methylphenyl)ethane-1,1,2-tricarbonitrile

(2R)-2-(4-methylphenyl)ethane-1,1,2-tricarbonitrile (PubChem CID 124673889) has the molecular formula C12H9N3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (2R)-2-(4-methylphenyl)ethane-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name(2R)-2-(4-methylphenyl)ethane-1,1,2-tricarbonitrile
PubChem CID124673889
Molecular FormulaC12H9N3
Molecular Weight195.22 g/mol
Exact Mass195.08
IUPAC Name(2R)-2-(4-methylphenyl)ethane-1,1,2-tricarbonitrile
SMILESCc1ccc([C@H](C#N)C(C#N)C#N)cc1
InChIInChI=1S/C12H9N3/c1-9-2-4-10(5-3-9)12(8-15)11(6-13)7-14/h2-5,11-12H,1H3/t12-/m0/s1
InChIKeyAWXFODOTCMJDHR-LBPRGKRZSA-N
XLogP2.27
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-(4-methylphenyl)butanenitrile
CID 40768189
2-(4-methylphenyl)-3-phenylbutanenitrile
CID 82140186
3-hydroxy-4-methoxy-2-(4-methylphenyl)butanenitrile
CID 66905883
2-(4-methylphenyl)-2-sulfanylacetonitrile
CID 23207846
2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
CID 171869656
(2S,3S)-2-(4-bromophenyl)-3-(4-methylphenyl)-3-morpholin-4-ylpropanenitrile
CID 26793545
2-(4-methylphenyl)-3-oxopentanenitrile
CID 11074143
2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354695
2-(4-methylphenyl)pentanenitrile
CID 82074843
2-(benzenesulfonyl)-2-(4-methylphenyl)acetonitrile
CID 10400985
4-[(1R)-1-(4-methylphenyl)ethyl]benzonitrile
CID 143144069
(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methylphenyl)ethane-1,1,2-tricarbonitrile?
The IUPAC name of (2R)-2-(4-methylphenyl)ethane-1,1,2-tricarbonitrile (CID 124673889) is (2R)-2-(4-methylphenyl)ethane-1,1,2-tricarbonitrile.
What is the SMILES notation for (2R)-2-(4-methylphenyl)ethane-1,1,2-tricarbonitrile?
The canonical SMILES for (2R)-2-(4-methylphenyl)ethane-1,1,2-tricarbonitrile is Cc1ccc([C@H](C#N)C(C#N)C#N)cc1.
What is the InChIKey of (2R)-2-(4-methylphenyl)ethane-1,1,2-tricarbonitrile?
The InChIKey is AWXFODOTCMJDHR-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H9N3/c1-9-2-4-10(5-3-9)12(8-15)11(6-13)7-14/h2-5,11-12H,1H3/t12-/m0/s1.
What are the key properties of (2R)-2-(4-methylphenyl)ethane-1,1,2-tricarbonitrile?
(2R)-2-(4-methylphenyl)ethane-1,1,2-tricarbonitrile has a molecular weight of 195.22 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methylphenyl)ethane-1,1,2-tricarbonitrile is sourced from PubChem (CID 124673889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).