3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;2,6-dimethylbenzene-4-id-1-amine;tungsten

C19H22N3W3- — CID 159370728

IUPAC3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;2,6-dimethylbenzene-4-id-1-amine;tungsten
SMILESCc1c[c-]cc(C)c1N.Cc1cc(C=CC#N)cc(C)c1N.[W].[W].[W]
InChIInChI=1S/C11H12N2.C8H10N.3W/c1-8-6-10(4-3-5-12)7-9(2)11(8)13;1-6-4-3-5-7(2)8(6)9;;;/h3-4,6-7H,13H2,1-2H3;4-5H,9H2,1-2H3;;;/q;-1;;;
InChIKeyUKMRRZLUGSKFKN-UHFFFAOYSA-N
MW843.93 g/mol
LogP4.10
Rot. Bonds1

About 3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;2,6-dimethylbenzene-4-id-1-amine;tungsten

3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;2,6-dimethylbenzene-4-id-1-amine;tungsten (PubChem CID 159370728) has the molecular formula C19H22N3W3- and a molecular weight of 843.93 g/mol. Its IUPAC name is 3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;2,6-dimethylbenzene-4-id-1-amine;tungsten.

Molecular Properties

Compound Name3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;2,6-dimethylbenzene-4-id-1-amine;tungsten
PubChem CID159370728
Molecular FormulaC19H22N3W3-
Molecular Weight843.93 g/mol
Exact Mass844.03
IUPAC Name3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;2,6-dimethylbenzene-4-id-1-amine;tungsten
SMILESCc1c[c-]cc(C)c1N.Cc1cc(C=CC#N)cc(C)c1N.[W].[W].[W]
InChIInChI=1S/C11H12N2.C8H10N.3W/c1-8-6-10(4-3-5-12)7-9(2)11(8)13;1-6-4-3-5-7(2)8(6)9;;;/h3-4,6-7H,13H2,1-2H3;4-5H,9H2,1-2H3;;;/q;-1;;;
InChIKeyUKMRRZLUGSKFKN-UHFFFAOYSA-N
XLogP4.10
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500843.93
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile
CID 71313211
(E)-3-(4-amino-3-chloro-5-methylphenyl)prop-2-enenitrile
CID 90134216
3-(4-fluoro-3,5-dimethylphenyl)prop-2-enenitrile
CID 169483304
3-(4-bromo-3,5-dimethylphenyl)prop-2-enenitrile
CID 169336389
(E)-3-(3,5-dimethyl-4-nitrosophenyl)prop-2-enenitrile
CID 89147123
(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile
CID 163760795
3-(4-isocyanato-3,5-dimethylphenyl)prop-2-enenitrile
CID 169352776
(E)-3-(3,5-dichlorophenyl)prop-2-enenitrile
CID 22629710
4-(2-cyanoethenyl)-2-methylbenzonitrile
CID 169483493
(E)-3-(4-amino-3,5-dimethylphenyl)-2-methylprop-2-enenitrile
CID 45103307
(E)-3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;4-[(4-chloropyrimidin-2-yl)amino]benzonitrile;4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydrochloride
CID 159726970
3-[4-[(3,6-dichloro-1,2,4-triazin-5-yl)amino]-3,5-dimethylphenyl]prop-2-enenitrile
CID 76559990

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;2,6-dimethylbenzene-4-id-1-amine;tungsten?
The IUPAC name of 3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;2,6-dimethylbenzene-4-id-1-amine;tungsten (CID 159370728) is 3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;2,6-dimethylbenzene-4-id-1-amine;tungsten.
What is the SMILES notation for 3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;2,6-dimethylbenzene-4-id-1-amine;tungsten?
The canonical SMILES for 3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;2,6-dimethylbenzene-4-id-1-amine;tungsten is Cc1c[c-]cc(C)c1N.Cc1cc(C=CC#N)cc(C)c1N.[W].[W].[W].
What is the InChIKey of 3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;2,6-dimethylbenzene-4-id-1-amine;tungsten?
The InChIKey is UKMRRZLUGSKFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2.C8H10N.3W/c1-8-6-10(4-3-5-12)7-9(2)11(8)13;1-6-4-3-5-7(2)8(6)9;;;/h3-4,6-7H,13H2,1-2H3;4-5H,9H2,1-2H3;;;/q;-1;;;.
What are the key properties of 3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;2,6-dimethylbenzene-4-id-1-amine;tungsten?
3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;2,6-dimethylbenzene-4-id-1-amine;tungsten has a molecular weight of 843.93 g/mol, XLogP of 4.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3,5-dimethylphenyl)prop-2-enenitrile;2,6-dimethylbenzene-4-id-1-amine;tungsten is sourced from PubChem (CID 159370728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).