4-chloro-2-ethynylaniline

C8H6ClN — CID 11309601

IUPAC4-chloro-2-ethynylaniline
SMILESC#Cc1cc(Cl)ccc1N
InChIInChI=1S/C8H6ClN/c1-2-6-5-7(9)3-4-8(6)10/h1,3-5H,10H2
InChIKeyFJUDABNSMKYXGA-UHFFFAOYSA-N
MW151.60 g/mol
LogP1.90
Rot. Bonds

About 4-chloro-2-ethynylaniline

4-chloro-2-ethynylaniline (PubChem CID 11309601) has the molecular formula C8H6ClN and a molecular weight of 151.60 g/mol. Its IUPAC name is 4-chloro-2-ethynylaniline.

Molecular Properties

Compound Name4-chloro-2-ethynylaniline
PubChem CID11309601
Molecular FormulaC8H6ClN
Molecular Weight151.60 g/mol
Exact Mass151.02
IUPAC Name4-chloro-2-ethynylaniline
SMILESC#Cc1cc(Cl)ccc1N
InChIInChI=1S/C8H6ClN/c1-2-6-5-7(9)3-4-8(6)10/h1,3-5H,10H2
InChIKeyFJUDABNSMKYXGA-UHFFFAOYSA-N
XLogP1.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.60
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-chloro-2-ethynylaniline?
The IUPAC name of 4-chloro-2-ethynylaniline (CID 11309601) is 4-chloro-2-ethynylaniline.
What is the SMILES notation for 4-chloro-2-ethynylaniline?
The canonical SMILES for 4-chloro-2-ethynylaniline is C#Cc1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-ethynylaniline?
The InChIKey is FJUDABNSMKYXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN/c1-2-6-5-7(9)3-4-8(6)10/h1,3-5H,10H2.
What are the key properties of 4-chloro-2-ethynylaniline?
4-chloro-2-ethynylaniline has a molecular weight of 151.60 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethynylaniline is sourced from PubChem (CID 11309601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).