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

C10H10N2 — CID 67462308

IUPAC2-(2-aminophenyl)but-3-enenitrile
SMILESC=CC(C#N)c1ccccc1N
InChIInChI=1S/C10H10N2/c1-2-8(7-11)9-5-3-4-6-10(9)12/h2-6,8H,1,12H2
InChIKeyFRVPFTCTRGFRFL-UHFFFAOYSA-N
MW158.20 g/mol
LogP2.06
Rot. Bonds2

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

2-(2-aminophenyl)but-3-enenitrile (PubChem CID 67462308) has the molecular formula C10H10N2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-(2-aminophenyl)but-3-enenitrile.

Molecular Properties

Compound Name2-(2-aminophenyl)but-3-enenitrile
PubChem CID67462308
Molecular FormulaC10H10N2
Molecular Weight158.20 g/mol
Exact Mass158.08
IUPAC Name2-(2-aminophenyl)but-3-enenitrile
SMILESC=CC(C#N)c1ccccc1N
InChIInChI=1S/C10H10N2/c1-2-8(7-11)9-5-3-4-6-10(9)12/h2-6,8H,1,12H2
InChIKeyFRVPFTCTRGFRFL-UHFFFAOYSA-N
XLogP2.06
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminophenyl)but-3-enenitrile?
The IUPAC name of 2-(2-aminophenyl)but-3-enenitrile (CID 67462308) is 2-(2-aminophenyl)but-3-enenitrile.
What is the SMILES notation for 2-(2-aminophenyl)but-3-enenitrile?
The canonical SMILES for 2-(2-aminophenyl)but-3-enenitrile is C=CC(C#N)c1ccccc1N.
What is the InChIKey of 2-(2-aminophenyl)but-3-enenitrile?
The InChIKey is FRVPFTCTRGFRFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2/c1-2-8(7-11)9-5-3-4-6-10(9)12/h2-6,8H,1,12H2.
What are the key properties of 2-(2-aminophenyl)but-3-enenitrile?
2-(2-aminophenyl)but-3-enenitrile has a molecular weight of 158.20 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminophenyl)but-3-enenitrile is sourced from PubChem (CID 67462308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).