(Z)-3-(2,6-dimethylanilino)but-2-enenitrile

C12H14N2 — CID 121011428

IUPAC(Z)-3-(2,6-dimethylanilino)but-2-enenitrile
SMILESC/C(=C/C#N)Nc1c(C)cccc1C
InChIInChI=1S/C12H14N2/c1-9-5-4-6-10(2)12(9)14-11(3)7-8-13/h4-7,14H,1-3H3/b11-7-
InChIKeyHQPLWNGEZASUGX-XFFZJAGNSA-N
MW186.26 g/mol
LogP3.14
Rot. Bonds2

About (Z)-3-(2,6-dimethylanilino)but-2-enenitrile

(Z)-3-(2,6-dimethylanilino)but-2-enenitrile (PubChem CID 121011428) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is (Z)-3-(2,6-dimethylanilino)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(2,6-dimethylanilino)but-2-enenitrile
PubChem CID121011428
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name(Z)-3-(2,6-dimethylanilino)but-2-enenitrile
SMILESC/C(=C/C#N)Nc1c(C)cccc1C
InChIInChI=1S/C12H14N2/c1-9-5-4-6-10(2)12(9)14-11(3)7-8-13/h4-7,14H,1-3H3/b11-7-
InChIKeyHQPLWNGEZASUGX-XFFZJAGNSA-N
XLogP3.14
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 13198991
(Z)-N-(2,6-dimethylphenyl)-3-hydroxybut-2-enamide
CID 139239578
(Z)-3-(2,6-dimethylanilino)-1-phenylbut-2-en-1-one
CID 177395416
N,N'-bis(2,6-dimethylphenyl)oxamide
CID 3764178
2,6-dimethyl-N-[(3E)-2-methylhexa-1,3,5-trien-3-yl]aniline
CID 144989902
[2-(2,6-dimethylanilino)-2-oxoethyl] thiocyanate
CID 5061616
1-(2,6-dimethylphenyl)-3-(2-methylprop-1-enyl)urea
CID 108910047
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-phenylprop-2-enamide
CID 729380
N'-tert-butyl-N-(2,6-dimethylphenyl)ethanimidamide
CID 15846259
1-(4-cyanophenyl)-3-(2,6-dimethylphenyl)urea
CID 3285930
1-(2-cyanophenyl)-3-(2,6-dimethylphenyl)urea
CID 108991418
2-[3-methyl-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile
CID 168607866

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2,6-dimethylanilino)but-2-enenitrile?
The IUPAC name of (Z)-3-(2,6-dimethylanilino)but-2-enenitrile (CID 121011428) is (Z)-3-(2,6-dimethylanilino)but-2-enenitrile.
What is the SMILES notation for (Z)-3-(2,6-dimethylanilino)but-2-enenitrile?
The canonical SMILES for (Z)-3-(2,6-dimethylanilino)but-2-enenitrile is C/C(=C/C#N)Nc1c(C)cccc1C.
What is the InChIKey of (Z)-3-(2,6-dimethylanilino)but-2-enenitrile?
The InChIKey is HQPLWNGEZASUGX-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H14N2/c1-9-5-4-6-10(2)12(9)14-11(3)7-8-13/h4-7,14H,1-3H3/b11-7-.
What are the key properties of (Z)-3-(2,6-dimethylanilino)but-2-enenitrile?
(Z)-3-(2,6-dimethylanilino)but-2-enenitrile has a molecular weight of 186.26 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2,6-dimethylanilino)but-2-enenitrile is sourced from PubChem (CID 121011428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).