2-(3-ethynylanilino)-4-methoxybenzonitrile

C16H12N2O — CID 81299122

IUPAC2-(3-ethynylanilino)-4-methoxybenzonitrile
SMILESC#Cc1cccc(Nc2cc(OC)ccc2C#N)c1
InChIInChI=1S/C16H12N2O/c1-3-12-5-4-6-14(9-12)18-16-10-15(19-2)8-7-13(16)11-17/h1,4-10,18H,2H3
InChIKeyKIJUFNNNXFSONS-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.29
Rot. Bonds3

About 2-(3-ethynylanilino)-4-methoxybenzonitrile

2-(3-ethynylanilino)-4-methoxybenzonitrile (PubChem CID 81299122) has the molecular formula C16H12N2O and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-(3-ethynylanilino)-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(3-ethynylanilino)-4-methoxybenzonitrile
PubChem CID81299122
Molecular FormulaC16H12N2O
Molecular Weight248.28 g/mol
Exact Mass248.09
IUPAC Name2-(3-ethynylanilino)-4-methoxybenzonitrile
SMILESC#Cc1cccc(Nc2cc(OC)ccc2C#N)c1
InChIInChI=1S/C16H12N2O/c1-3-12-5-4-6-14(9-12)18-16-10-15(19-2)8-7-13(16)11-17/h1,4-10,18H,2H3
InChIKeyKIJUFNNNXFSONS-UHFFFAOYSA-N
XLogP3.29
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-ethynylanilino)-7-methoxyquinoline-3-carbonitrile
CID 166629629
2-[3-(2-aminoethoxy)anilino]-4-methoxybenzonitrile
CID 81298754
2-(3,5-difluoroanilino)-4-methoxybenzonitrile
CID 81300164
2-(3-chloro-4-methoxyanilino)-4-methoxybenzonitrile
CID 81299476
2-(3-fluoro-4-methylanilino)-4-methoxybenzonitrile
CID 81299578
4-methoxy-2-[4-(trifluoromethyl)anilino]benzonitrile
CID 81296556
2-(2,2-dimethylhydrazinyl)-4-methoxybenzonitrile
CID 83016723
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
2-ethynyl-5-methoxybenzonitrile
CID 166529929
N-(3-ethynylphenyl)-N'-(2-fluoro-5-methoxyphenyl)oxamide
CID 99584775
2-(2-cyano-4-fluoroanilino)-4-methoxybenzonitrile
CID 82016657
4-methoxy-2-(2,4,6-trifluoroanilino)benzonitrile
CID 81306553

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynylanilino)-4-methoxybenzonitrile?
The IUPAC name of 2-(3-ethynylanilino)-4-methoxybenzonitrile (CID 81299122) is 2-(3-ethynylanilino)-4-methoxybenzonitrile.
What is the SMILES notation for 2-(3-ethynylanilino)-4-methoxybenzonitrile?
The canonical SMILES for 2-(3-ethynylanilino)-4-methoxybenzonitrile is C#Cc1cccc(Nc2cc(OC)ccc2C#N)c1.
What is the InChIKey of 2-(3-ethynylanilino)-4-methoxybenzonitrile?
The InChIKey is KIJUFNNNXFSONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c1-3-12-5-4-6-14(9-12)18-16-10-15(19-2)8-7-13(16)11-17/h1,4-10,18H,2H3.
What are the key properties of 2-(3-ethynylanilino)-4-methoxybenzonitrile?
2-(3-ethynylanilino)-4-methoxybenzonitrile has a molecular weight of 248.28 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylanilino)-4-methoxybenzonitrile is sourced from PubChem (CID 81299122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).