2-(3-methoxyphenyl)-2-methylbutanedinitrile

C12H12N2O — CID 15429064

IUPAC2-(3-methoxyphenyl)-2-methylbutanedinitrile
SMILESCOc1cccc(C(C)(C#N)CC#N)c1
InChIInChI=1S/C12H12N2O/c1-12(9-14,6-7-13)10-4-3-5-11(8-10)15-2/h3-5,8H,6H2,1-2H3
InChIKeyLXJODVGQQDZSSE-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.39
Rot. Bonds3

About 2-(3-methoxyphenyl)-2-methylbutanedinitrile

2-(3-methoxyphenyl)-2-methylbutanedinitrile (PubChem CID 15429064) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-2-methylbutanedinitrile.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-2-methylbutanedinitrile
PubChem CID15429064
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name2-(3-methoxyphenyl)-2-methylbutanedinitrile
SMILESCOc1cccc(C(C)(C#N)CC#N)c1
InChIInChI=1S/C12H12N2O/c1-12(9-14,6-7-13)10-4-3-5-11(8-10)15-2/h3-5,8H,6H2,1-2H3
InChIKeyLXJODVGQQDZSSE-UHFFFAOYSA-N
XLogP2.39
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyphenyl)-2-methylpent-4-enenitrile
CID 117049286
(3S)-3-amino-3-(3-methoxyphenyl)butanenitrile
CID 130657362
3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile
CID 79130927
3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile
CID 139942467
4,4-difluoro-4-(3-methoxyphenyl)butanenitrile
CID 116840953
2-(3-methoxyphenyl)-2-methylpropan-1-amine;hydrochloride
CID 67605594
1-fluoro-1-(3-methoxyphenyl)ethanol
CID 174577353
1-(1,1-difluoroethyl)-3-methoxybenzene
CID 116841600
1-(2-chloropropan-2-yl)-3-methoxybenzene
CID 67293562
(2S,3S)-2,3-bis(3-methoxyphenyl)butane-2,3-diol
CID 101270093
formaldehyde;2-(3-methoxyphenyl)propan-2-amine
CID 143998972
5-(dimethylamino)-2-ethyl-2-(3-methoxyphenyl)pentanenitrile
CID 154344406

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-2-methylbutanedinitrile?
The IUPAC name of 2-(3-methoxyphenyl)-2-methylbutanedinitrile (CID 15429064) is 2-(3-methoxyphenyl)-2-methylbutanedinitrile.
What is the SMILES notation for 2-(3-methoxyphenyl)-2-methylbutanedinitrile?
The canonical SMILES for 2-(3-methoxyphenyl)-2-methylbutanedinitrile is COc1cccc(C(C)(C#N)CC#N)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-2-methylbutanedinitrile?
The InChIKey is LXJODVGQQDZSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-12(9-14,6-7-13)10-4-3-5-11(8-10)15-2/h3-5,8H,6H2,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-2-methylbutanedinitrile?
2-(3-methoxyphenyl)-2-methylbutanedinitrile has a molecular weight of 200.24 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-2-methylbutanedinitrile is sourced from PubChem (CID 15429064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).