(E)-3-amino-3-(2,6-dichlorophenyl)-2-methylprop-2-enenitrile

C10H8Cl2N2 — CID 134891620

IUPAC(E)-3-amino-3-(2,6-dichlorophenyl)-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C(\N)c1c(Cl)cccc1Cl
InChIInChI=1S/C10H8Cl2N2/c1-6(5-13)10(14)9-7(11)3-2-4-8(9)12/h2-4H,14H2,1H3/b10-6+
InChIKeyXLONMANJQIDWAD-UXBLZVDNSA-N
MW227.09 g/mol
LogP3.21
Rot. Bonds1

About (E)-3-amino-3-(2,6-dichlorophenyl)-2-methylprop-2-enenitrile

(E)-3-amino-3-(2,6-dichlorophenyl)-2-methylprop-2-enenitrile (PubChem CID 134891620) has the molecular formula C10H8Cl2N2 and a molecular weight of 227.09 g/mol. Its IUPAC name is (E)-3-amino-3-(2,6-dichlorophenyl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-3-(2,6-dichlorophenyl)-2-methylprop-2-enenitrile
PubChem CID134891620
Molecular FormulaC10H8Cl2N2
Molecular Weight227.09 g/mol
Exact Mass226.01
IUPAC Name(E)-3-amino-3-(2,6-dichlorophenyl)-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C(\N)c1c(Cl)cccc1Cl
InChIInChI=1S/C10H8Cl2N2/c1-6(5-13)10(14)9-7(11)3-2-4-8(9)12/h2-4H,14H2,1H3/b10-6+
InChIKeyXLONMANJQIDWAD-UXBLZVDNSA-N
XLogP3.21
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.09
LogP ≤ 53.21
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-[1-cyano-1-(2,6-dichlorophenyl)prop-1-en-2-yl]guanidine
CID 163705815
(E)-3-(2,6-dichlorophenyl)but-2-enenitrile
CID 166114555
(2Z)-2-[amino-(2-chlorophenyl)methylidene]-3-oxobutanenitrile
CID 134988769
(2E)-2-(2,6-dichlorophenyl)-2-hydroxyiminoacetonitrile
CID 24997859
2-(2,6-dichlorophenyl)-2-(4-iminocyclohexa-2,5-dien-1-ylidene)acetonitrile
CID 143642293
2,6-dichlorobenzamide;hydrochloride
CID 172775002
(2Z)-2-[amino-[(2,6-dichlorophenyl)methylsulfanyl]methylidene]-3-oxobutanenitrile
CID 22302089
3-chloro-3-(3-chlorophenyl)-2-methylprop-2-enenitrile
CID 76922289
(Z)-3-amino-3-(3,5-dibromophenyl)-2-methylprop-2-enenitrile
CID 107981275
2-(2,6-dichlorobenzoyl)-3-methylbutanenitrile
CID 61314177
(2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile
CID 134988554
2-[chloro-(2-chloro-6-fluorophenyl)methylidene]butanenitrile
CID 76922358

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-3-(2,6-dichlorophenyl)-2-methylprop-2-enenitrile?
The IUPAC name of (E)-3-amino-3-(2,6-dichlorophenyl)-2-methylprop-2-enenitrile (CID 134891620) is (E)-3-amino-3-(2,6-dichlorophenyl)-2-methylprop-2-enenitrile.
What is the SMILES notation for (E)-3-amino-3-(2,6-dichlorophenyl)-2-methylprop-2-enenitrile?
The canonical SMILES for (E)-3-amino-3-(2,6-dichlorophenyl)-2-methylprop-2-enenitrile is C/C(C#N)=C(\N)c1c(Cl)cccc1Cl.
What is the InChIKey of (E)-3-amino-3-(2,6-dichlorophenyl)-2-methylprop-2-enenitrile?
The InChIKey is XLONMANJQIDWAD-UXBLZVDNSA-N. The full InChI is InChI=1S/C10H8Cl2N2/c1-6(5-13)10(14)9-7(11)3-2-4-8(9)12/h2-4H,14H2,1H3/b10-6+.
What are the key properties of (E)-3-amino-3-(2,6-dichlorophenyl)-2-methylprop-2-enenitrile?
(E)-3-amino-3-(2,6-dichlorophenyl)-2-methylprop-2-enenitrile has a molecular weight of 227.09 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-(2,6-dichlorophenyl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 134891620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).