2-anilino-1-isoquinolin-5-ylethanone

C17H14N2O — CID 116555474

IUPAC2-anilino-1-isoquinolin-5-ylethanone
SMILESO=C(CNc1ccccc1)c1cccc2cnccc12
InChIInChI=1S/C17H14N2O/c20-17(12-19-14-6-2-1-3-7-14)16-8-4-5-13-11-18-10-9-15(13)16/h1-11,19H,12H2
InChIKeyPWRKEKFCBPLZEL-UHFFFAOYSA-N
MW262.31 g/mol
LogP3.53
Rot. Bonds4

About 2-anilino-1-isoquinolin-5-ylethanone

2-anilino-1-isoquinolin-5-ylethanone (PubChem CID 116555474) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is 2-anilino-1-isoquinolin-5-ylethanone.

Molecular Properties

Compound Name2-anilino-1-isoquinolin-5-ylethanone
PubChem CID116555474
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name2-anilino-1-isoquinolin-5-ylethanone
SMILESO=C(CNc1ccccc1)c1cccc2cnccc12
InChIInChI=1S/C17H14N2O/c20-17(12-19-14-6-2-1-3-7-14)16-8-4-5-13-11-18-10-9-15(13)16/h1-11,19H,12H2
InChIKeyPWRKEKFCBPLZEL-UHFFFAOYSA-N
XLogP3.53
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-anilino-N-isoquinolin-5-ylacetamide
CID 60860768
2-tert-butylsulfanyl-1-isoquinolin-5-ylethanone
CID 65133357
1-isoquinolin-5-yl-2-methylsulfanylethanone
CID 62813335
4-hydroxy-1-isoquinolin-5-ylbutan-1-one
CID 106677466
1-isoquinolin-5-yl-2-pyridin-2-ylethanone
CID 62812997
1-isoquinolin-5-yl-2-methylsulfonylethanone
CID 55119378
4-chloro-1-isoquinolin-5-ylbutan-1-one
CID 66047534
1-isoquinolin-5-yl-4-methylpentan-1-one
CID 62813326
1-isoquinolin-5-yl-3-(propan-2-ylamino)propan-1-one
CID 116556574
2-amino-1-isoquinolin-5-yl-3-phenylpropan-1-one
CID 116552610
3-(ethylamino)-1-isoquinolin-5-ylbutan-1-one
CID 116566876
2-anilino-1-(2-chlorophenyl)ethanone
CID 116555252

Frequently Asked Questions

What is the IUPAC name of 2-anilino-1-isoquinolin-5-ylethanone?
The IUPAC name of 2-anilino-1-isoquinolin-5-ylethanone (CID 116555474) is 2-anilino-1-isoquinolin-5-ylethanone.
What is the SMILES notation for 2-anilino-1-isoquinolin-5-ylethanone?
The canonical SMILES for 2-anilino-1-isoquinolin-5-ylethanone is O=C(CNc1ccccc1)c1cccc2cnccc12.
What is the InChIKey of 2-anilino-1-isoquinolin-5-ylethanone?
The InChIKey is PWRKEKFCBPLZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O/c20-17(12-19-14-6-2-1-3-7-14)16-8-4-5-13-11-18-10-9-15(13)16/h1-11,19H,12H2.
What are the key properties of 2-anilino-1-isoquinolin-5-ylethanone?
2-anilino-1-isoquinolin-5-ylethanone has a molecular weight of 262.31 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-1-isoquinolin-5-ylethanone is sourced from PubChem (CID 116555474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).