1-[2-(2-ethynylanilino)phenyl]ethanone

C16H13NO — CID 155291748

IUPAC1-[2-(2-ethynylanilino)phenyl]ethanone
SMILESC#Cc1ccccc1Nc1ccccc1C(C)=O
InChIInChI=1S/C16H13NO/c1-3-13-8-4-6-10-15(13)17-16-11-7-5-9-14(16)12(2)18/h1,4-11,17H,2H3
InChIKeyGIXVEQADOQPUPP-UHFFFAOYSA-N
MW235.29 g/mol
LogP3.61
Rot. Bonds3

About 1-[2-(2-ethynylanilino)phenyl]ethanone

1-[2-(2-ethynylanilino)phenyl]ethanone (PubChem CID 155291748) has the molecular formula C16H13NO and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-[2-(2-ethynylanilino)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(2-ethynylanilino)phenyl]ethanone
PubChem CID155291748
Molecular FormulaC16H13NO
Molecular Weight235.29 g/mol
Exact Mass235.10
IUPAC Name1-[2-(2-ethynylanilino)phenyl]ethanone
SMILESC#Cc1ccccc1Nc1ccccc1C(C)=O
InChIInChI=1S/C16H13NO/c1-3-13-8-4-6-10-15(13)17-16-11-7-5-9-14(16)12(2)18/h1,4-11,17H,2H3
InChIKeyGIXVEQADOQPUPP-UHFFFAOYSA-N
XLogP3.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(pyridin-4-ylamino)phenyl]ethanone
CID 82536637
1-[2-[(8-chloroquinolin-4-yl)amino]phenyl]ethanone
CID 43832784
1-[2-[(5-methyl-1,2-oxazol-4-yl)amino]phenyl]ethanone
CID 115029518
2-ethynylbenzenecarbothioic S-acid
CID 172841232
2-ethynylbenzoate
CID 22323782
N-(2-ethynylphenyl)prop-2-enamide
CID 130014031
2-bromo-N-(2-ethynylphenyl)acetamide
CID 165452021
1-[2-(4-pentylanilino)phenyl]ethanone
CID 155289993
1-[2-(2-fluoro-4-methoxyanilino)phenyl]ethanone
CID 82536619
1-(2-acetylphenyl)ethanone;methane
CID 158210616
1-[2-[[8-(trifluoromethyl)quinolin-4-yl]amino]phenyl]ethanone
CID 43833315
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-ethynylanilino)phenyl]ethanone?
The IUPAC name of 1-[2-(2-ethynylanilino)phenyl]ethanone (CID 155291748) is 1-[2-(2-ethynylanilino)phenyl]ethanone.
What is the SMILES notation for 1-[2-(2-ethynylanilino)phenyl]ethanone?
The canonical SMILES for 1-[2-(2-ethynylanilino)phenyl]ethanone is C#Cc1ccccc1Nc1ccccc1C(C)=O.
What is the InChIKey of 1-[2-(2-ethynylanilino)phenyl]ethanone?
The InChIKey is GIXVEQADOQPUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO/c1-3-13-8-4-6-10-15(13)17-16-11-7-5-9-14(16)12(2)18/h1,4-11,17H,2H3.
What are the key properties of 1-[2-(2-ethynylanilino)phenyl]ethanone?
1-[2-(2-ethynylanilino)phenyl]ethanone has a molecular weight of 235.29 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-ethynylanilino)phenyl]ethanone is sourced from PubChem (CID 155291748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).