(E)-3-(4-chlorophenyl)-4-(dimethylamino)but-3-enenitrile

C12H13ClN2 — CID 12909168

IUPAC(E)-3-(4-chlorophenyl)-4-(dimethylamino)but-3-enenitrile
SMILESCN(C)/C=C(\CC#N)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2/c1-15(2)9-11(7-8-14)10-3-5-12(13)6-4-10/h3-6,9H,7H2,1-2H3/b11-9+
InChIKeyQATFWTIHJNJSJC-PKNBQFBNSA-N
MW220.70 g/mol
LogP3.16
Rot. Bonds3

About (E)-3-(4-chlorophenyl)-4-(dimethylamino)but-3-enenitrile

(E)-3-(4-chlorophenyl)-4-(dimethylamino)but-3-enenitrile (PubChem CID 12909168) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-4-(dimethylamino)but-3-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-4-(dimethylamino)but-3-enenitrile
PubChem CID12909168
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name(E)-3-(4-chlorophenyl)-4-(dimethylamino)but-3-enenitrile
SMILESCN(C)/C=C(\CC#N)c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2/c1-15(2)9-11(7-8-14)10-3-5-12(13)6-4-10/h3-6,9H,7H2,1-2H3/b11-9+
InChIKeyQATFWTIHJNJSJC-PKNBQFBNSA-N
XLogP3.16
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-4-(dimethylamino)but-3-enenitrile?
The IUPAC name of (E)-3-(4-chlorophenyl)-4-(dimethylamino)but-3-enenitrile (CID 12909168) is (E)-3-(4-chlorophenyl)-4-(dimethylamino)but-3-enenitrile.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-4-(dimethylamino)but-3-enenitrile?
The canonical SMILES for (E)-3-(4-chlorophenyl)-4-(dimethylamino)but-3-enenitrile is CN(C)/C=C(\CC#N)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-4-(dimethylamino)but-3-enenitrile?
The InChIKey is QATFWTIHJNJSJC-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H13ClN2/c1-15(2)9-11(7-8-14)10-3-5-12(13)6-4-10/h3-6,9H,7H2,1-2H3/b11-9+.
What are the key properties of (E)-3-(4-chlorophenyl)-4-(dimethylamino)but-3-enenitrile?
(E)-3-(4-chlorophenyl)-4-(dimethylamino)but-3-enenitrile has a molecular weight of 220.70 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-4-(dimethylamino)but-3-enenitrile is sourced from PubChem (CID 12909168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).