4-(2-aminophenyl)but-3-ynenitrile

C10H8N2 — CID 91875015

IUPAC4-(2-aminophenyl)but-3-ynenitrile
SMILESN#CCC#Cc1ccccc1N
InChIInChI=1S/C10H8N2/c11-8-4-3-6-9-5-1-2-7-10(9)12/h1-2,5,7H,4,12H2
InChIKeyBOOJITOKBKJQFX-UHFFFAOYSA-N
MW156.19 g/mol
LogP1.53
Rot. Bonds

About 4-(2-aminophenyl)but-3-ynenitrile

4-(2-aminophenyl)but-3-ynenitrile (PubChem CID 91875015) has the molecular formula C10H8N2 and a molecular weight of 156.19 g/mol. Its IUPAC name is 4-(2-aminophenyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(2-aminophenyl)but-3-ynenitrile
PubChem CID91875015
Molecular FormulaC10H8N2
Molecular Weight156.19 g/mol
Exact Mass156.07
IUPAC Name4-(2-aminophenyl)but-3-ynenitrile
SMILESN#CCC#Cc1ccccc1N
InChIInChI=1S/C10H8N2/c11-8-4-3-6-9-5-1-2-7-10(9)12/h1-2,5,7H,4,12H2
InChIKeyBOOJITOKBKJQFX-UHFFFAOYSA-N
XLogP1.53
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.19
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)but-3-ynenitrile?
The IUPAC name of 4-(2-aminophenyl)but-3-ynenitrile (CID 91875015) is 4-(2-aminophenyl)but-3-ynenitrile.
What is the SMILES notation for 4-(2-aminophenyl)but-3-ynenitrile?
The canonical SMILES for 4-(2-aminophenyl)but-3-ynenitrile is N#CCC#Cc1ccccc1N.
What is the InChIKey of 4-(2-aminophenyl)but-3-ynenitrile?
The InChIKey is BOOJITOKBKJQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2/c11-8-4-3-6-9-5-1-2-7-10(9)12/h1-2,5,7H,4,12H2.
What are the key properties of 4-(2-aminophenyl)but-3-ynenitrile?
4-(2-aminophenyl)but-3-ynenitrile has a molecular weight of 156.19 g/mol, XLogP of 1.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)but-3-ynenitrile is sourced from PubChem (CID 91875015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).