(E)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile

C11H12N2 — CID 5374281

IUPAC(E)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
SMILESCN(C)c1ccc(/C=C/C#N)cc1
InChIInChI=1S/C11H12N2/c1-13(2)11-7-5-10(6-8-11)4-3-9-12/h3-8H,1-2H3/b4-3+
InChIKeyCSCOHKCYDZVRMQ-ONEGZZNKSA-N
MW172.23 g/mol
LogP2.29
Rot. Bonds2

About (E)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile

(E)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile (PubChem CID 5374281) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
PubChem CID5374281
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
SMILESCN(C)c1ccc(/C=C/C#N)cc1
InChIInChI=1S/C11H12N2/c1-13(2)11-7-5-10(6-8-11)4-3-9-12/h3-8H,1-2H3/b4-3+
InChIKeyCSCOHKCYDZVRMQ-ONEGZZNKSA-N
XLogP2.29
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile (CID 5374281) is (E)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile is CN(C)c1ccc(/C=C/C#N)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The InChIKey is CSCOHKCYDZVRMQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12N2/c1-13(2)11-7-5-10(6-8-11)4-3-9-12/h3-8H,1-2H3/b4-3+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
(E)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile has a molecular weight of 172.23 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 5374281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).