N-chloro-3-ethynylaniline

C8H6ClN — CID 121296947

IUPACN-chloro-3-ethynylaniline
SMILESC#Cc1cccc(NCl)c1
InChIInChI=1S/C8H6ClN/c1-2-7-4-3-5-8(6-7)10-9/h1,3-6,10H
InChIKeyQJVNDBUCFXYJHH-UHFFFAOYSA-N
MW151.60 g/mol
LogP2.23
Rot. Bonds1

About N-chloro-3-ethynylaniline

N-chloro-3-ethynylaniline (PubChem CID 121296947) has the molecular formula C8H6ClN and a molecular weight of 151.60 g/mol. Its IUPAC name is N-chloro-3-ethynylaniline.

Molecular Properties

Compound NameN-chloro-3-ethynylaniline
PubChem CID121296947
Molecular FormulaC8H6ClN
Molecular Weight151.60 g/mol
Exact Mass151.02
IUPAC NameN-chloro-3-ethynylaniline
SMILESC#Cc1cccc(NCl)c1
InChIInChI=1S/C8H6ClN/c1-2-7-4-3-5-8(6-7)10-9/h1,3-6,10H
InChIKeyQJVNDBUCFXYJHH-UHFFFAOYSA-N
XLogP2.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.60
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethynyl-N-tris(3-ethynylanilino)silylaniline
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3-ethynyl-N-(2-fluoroethyl)aniline
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1-(3-ethynylphenyl)-3-[(3-ethynylphenyl)carbamothioylamino]thiourea
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1-chloro-3-(3-ethynylanilino)propan-2-ol
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1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
N-[(2,3-dichlorophenyl)methyl]-3-ethynylaniline
CID 29053249
N-(dicyclopropylmethyl)-3-ethynylaniline
CID 43173307
N-(3-ethynylphenyl)-2,3-dihydroxybenzamide
CID 114343731
N-(3-ethynylphenyl)benzenesulfinamide
CID 130315591
3-ethynyl-N-pentylaniline
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2-N-(3-ethynylphenyl)propane-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of N-chloro-3-ethynylaniline?
The IUPAC name of N-chloro-3-ethynylaniline (CID 121296947) is N-chloro-3-ethynylaniline.
What is the SMILES notation for N-chloro-3-ethynylaniline?
The canonical SMILES for N-chloro-3-ethynylaniline is C#Cc1cccc(NCl)c1.
What is the InChIKey of N-chloro-3-ethynylaniline?
The InChIKey is QJVNDBUCFXYJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN/c1-2-7-4-3-5-8(6-7)10-9/h1,3-6,10H.
What are the key properties of N-chloro-3-ethynylaniline?
N-chloro-3-ethynylaniline has a molecular weight of 151.60 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-3-ethynylaniline is sourced from PubChem (CID 121296947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).