(E)-3-(2-aminophenyl)but-2-enenitrile

C10H10N2 — CID 12520881

IUPAC(E)-3-(2-aminophenyl)but-2-enenitrile
SMILESC/C(=C\C#N)c1ccccc1N
InChIInChI=1S/C10H10N2/c1-8(6-7-11)9-4-2-3-5-10(9)12/h2-6H,12H2,1H3/b8-6+
InChIKeyQEQWIHFRSVPACK-SOFGYWHQSA-N
MW158.20 g/mol
LogP2.20
Rot. Bonds1

About (E)-3-(2-aminophenyl)but-2-enenitrile

(E)-3-(2-aminophenyl)but-2-enenitrile (PubChem CID 12520881) has the molecular formula C10H10N2 and a molecular weight of 158.20 g/mol. Its IUPAC name is (E)-3-(2-aminophenyl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-aminophenyl)but-2-enenitrile
PubChem CID12520881
Molecular FormulaC10H10N2
Molecular Weight158.20 g/mol
Exact Mass158.08
IUPAC Name(E)-3-(2-aminophenyl)but-2-enenitrile
SMILESC/C(=C\C#N)c1ccccc1N
InChIInChI=1S/C10H10N2/c1-8(6-7-11)9-4-2-3-5-10(9)12/h2-6H,12H2,1H3/b8-6+
InChIKeyQEQWIHFRSVPACK-SOFGYWHQSA-N
XLogP2.20
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(2-aminophenyl)but-2-enenitrile?
The IUPAC name of (E)-3-(2-aminophenyl)but-2-enenitrile (CID 12520881) is (E)-3-(2-aminophenyl)but-2-enenitrile.
What is the SMILES notation for (E)-3-(2-aminophenyl)but-2-enenitrile?
The canonical SMILES for (E)-3-(2-aminophenyl)but-2-enenitrile is C/C(=C\C#N)c1ccccc1N.
What is the InChIKey of (E)-3-(2-aminophenyl)but-2-enenitrile?
The InChIKey is QEQWIHFRSVPACK-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H10N2/c1-8(6-7-11)9-4-2-3-5-10(9)12/h2-6H,12H2,1H3/b8-6+.
What are the key properties of (E)-3-(2-aminophenyl)but-2-enenitrile?
(E)-3-(2-aminophenyl)but-2-enenitrile has a molecular weight of 158.20 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-aminophenyl)but-2-enenitrile is sourced from PubChem (CID 12520881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).