(4-aminophenyl)-isoquinolin-5-ylmethanone

C16H12N2O — CID 116548861

IUPAC(4-aminophenyl)-isoquinolin-5-ylmethanone
SMILESNc1ccc(C(=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C16H12N2O/c17-13-6-4-11(5-7-13)16(19)15-3-1-2-12-10-18-9-8-14(12)15/h1-10H,17H2
InChIKeyUSALZNGJAHNDAK-UHFFFAOYSA-N
MW248.29 g/mol
LogP3.05
Rot. Bonds2

About (4-aminophenyl)-isoquinolin-5-ylmethanone

(4-aminophenyl)-isoquinolin-5-ylmethanone (PubChem CID 116548861) has the molecular formula C16H12N2O and a molecular weight of 248.29 g/mol. Its IUPAC name is (4-aminophenyl)-isoquinolin-5-ylmethanone.

Molecular Properties

Compound Name(4-aminophenyl)-isoquinolin-5-ylmethanone
PubChem CID116548861
Molecular FormulaC16H12N2O
Molecular Weight248.29 g/mol
Exact Mass248.09
IUPAC Name(4-aminophenyl)-isoquinolin-5-ylmethanone
SMILESNc1ccc(C(=O)c2cccc3cnccc23)cc1
InChIInChI=1S/C16H12N2O/c17-13-6-4-11(5-7-13)16(19)15-3-1-2-12-10-18-9-8-14(12)15/h1-10H,17H2
InChIKeyUSALZNGJAHNDAK-UHFFFAOYSA-N
XLogP3.05
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone
CID 116609974
2-[4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid
CID 118326171
[4-(aminomethyl)phenyl]-isoquinolin-8-ylmethanone
CID 103132930
(4-aminophenyl)-(4-amino-3-pyridinyl)methanone
CID 116548721
(3-bromo-4-methoxyphenyl)-isoquinolin-5-ylmethanone
CID 114971003
(1-aminocyclopropyl)-isoquinolin-5-ylmethanone
CID 116576743
isoquinolin-5-yl-(2-methylsulfanylphenyl)methanone
CID 114970947
(2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone
CID 107984477
(2,4-dibromophenyl)-isoquinolin-5-ylmethanone
CID 107944438
isoquinolin-8-yl-(4-methylsulfanylphenyl)methanone
CID 103134158
(5-chloro-2-fluorophenyl)-isoquinolin-5-ylmethanone
CID 114885039
[4-[(1S)-1-aminoethyl]-2-methylphenyl]-isoquinolin-5-ylmethanone;hydrochloride
CID 129114071

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-isoquinolin-5-ylmethanone?
The IUPAC name of (4-aminophenyl)-isoquinolin-5-ylmethanone (CID 116548861) is (4-aminophenyl)-isoquinolin-5-ylmethanone.
What is the SMILES notation for (4-aminophenyl)-isoquinolin-5-ylmethanone?
The canonical SMILES for (4-aminophenyl)-isoquinolin-5-ylmethanone is Nc1ccc(C(=O)c2cccc3cnccc23)cc1.
What is the InChIKey of (4-aminophenyl)-isoquinolin-5-ylmethanone?
The InChIKey is USALZNGJAHNDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c17-13-6-4-11(5-7-13)16(19)15-3-1-2-12-10-18-9-8-14(12)15/h1-10H,17H2.
What are the key properties of (4-aminophenyl)-isoquinolin-5-ylmethanone?
(4-aminophenyl)-isoquinolin-5-ylmethanone has a molecular weight of 248.29 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-isoquinolin-5-ylmethanone is sourced from PubChem (CID 116548861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).