2-[2-(3-chloro-2-pyridinyl)ethynyl]aniline

C13H9ClN2 — CID 130154024

IUPAC2-[2-(3-chloro-2-pyridinyl)ethynyl]aniline
SMILESNc1ccccc1C#Cc1ncccc1Cl
InChIInChI=1S/C13H9ClN2/c14-11-5-3-9-16-13(11)8-7-10-4-1-2-6-12(10)15/h1-6,9H,15H2
InChIKeyHSXZXDQWVPQDIC-UHFFFAOYSA-N
MW228.68 g/mol
LogP2.72
Rot. Bonds

About 2-[2-(3-chloro-2-pyridinyl)ethynyl]aniline

2-[2-(3-chloro-2-pyridinyl)ethynyl]aniline (PubChem CID 130154024) has the molecular formula C13H9ClN2 and a molecular weight of 228.68 g/mol. Its IUPAC name is 2-[2-(3-chloro-2-pyridinyl)ethynyl]aniline.

Molecular Properties

Compound Name2-[2-(3-chloro-2-pyridinyl)ethynyl]aniline
PubChem CID130154024
Molecular FormulaC13H9ClN2
Molecular Weight228.68 g/mol
Exact Mass228.05
IUPAC Name2-[2-(3-chloro-2-pyridinyl)ethynyl]aniline
SMILESNc1ccccc1C#Cc1ncccc1Cl
InChIInChI=1S/C13H9ClN2/c14-11-5-3-9-16-13(11)8-7-10-4-1-2-6-12(10)15/h1-6,9H,15H2
InChIKeyHSXZXDQWVPQDIC-UHFFFAOYSA-N
XLogP2.72
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 52.72
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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Related Compounds

3-(3-amino-2-pyridinyl)prop-2-yn-1-ol
CID 169484651
5-(3-chloro-2-pyridinyl)pent-4-yn-1-ol
CID 124707514
tri(propan-2-yl)-[2-[2-[2-[2-[2-[3-[2-tri(propan-2-yl)silylethynyl]-2-pyridinyl]ethynyl]phenyl]ethynyl]-3-pyridinyl]ethynyl]silane
CID 56958696
2-chloroaniline;pyridine
CID 158508942
2-[(3-chloro-2-pyridinyl)oxy]aniline
CID 43363998
2-chloropyridin-3-amine;ethane
CID 91236082
2-chloroaniline;quinolin-8-ol
CID 70504979
4-[2-(2-aminophenyl)ethynyl]phenol
CID 130019366
(2-chlorophenyl)-[2-(2-pyridin-4-ylethynyl)-3-pyridinyl]methanone
CID 69154130
lithium;2-chloroaniline;hydride
CID 175102448
2-amino-4-(3-chloro-2-pyridinyl)benzonitrile
CID 22030226
2-bromo-3-[2-(2-bromo-3-pyridinyl)ethynyl]pyridine
CID 24874157

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-2-pyridinyl)ethynyl]aniline?
The IUPAC name of 2-[2-(3-chloro-2-pyridinyl)ethynyl]aniline (CID 130154024) is 2-[2-(3-chloro-2-pyridinyl)ethynyl]aniline.
What is the SMILES notation for 2-[2-(3-chloro-2-pyridinyl)ethynyl]aniline?
The canonical SMILES for 2-[2-(3-chloro-2-pyridinyl)ethynyl]aniline is Nc1ccccc1C#Cc1ncccc1Cl.
What is the InChIKey of 2-[2-(3-chloro-2-pyridinyl)ethynyl]aniline?
The InChIKey is HSXZXDQWVPQDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2/c14-11-5-3-9-16-13(11)8-7-10-4-1-2-6-12(10)15/h1-6,9H,15H2.
What are the key properties of 2-[2-(3-chloro-2-pyridinyl)ethynyl]aniline?
2-[2-(3-chloro-2-pyridinyl)ethynyl]aniline has a molecular weight of 228.68 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-2-pyridinyl)ethynyl]aniline is sourced from PubChem (CID 130154024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).