3-(8-aminoisoquinolin-6-yl)benzonitrile

C16H11N3 — CID 59534866

IUPAC3-(8-aminoisoquinolin-6-yl)benzonitrile
SMILESN#Cc1cccc(-c2cc(N)c3cnccc3c2)c1
InChIInChI=1S/C16H11N3/c17-9-11-2-1-3-12(6-11)14-7-13-4-5-19-10-15(13)16(18)8-14/h1-8,10H,18H2
InChIKeyRKFHCVJPFJFURT-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.36
Rot. Bonds1

About 3-(8-aminoisoquinolin-6-yl)benzonitrile

3-(8-aminoisoquinolin-6-yl)benzonitrile (PubChem CID 59534866) has the molecular formula C16H11N3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-(8-aminoisoquinolin-6-yl)benzonitrile.

Molecular Properties

Compound Name3-(8-aminoisoquinolin-6-yl)benzonitrile
PubChem CID59534866
Molecular FormulaC16H11N3
Molecular Weight245.28 g/mol
Exact Mass245.10
IUPAC Name3-(8-aminoisoquinolin-6-yl)benzonitrile
SMILESN#Cc1cccc(-c2cc(N)c3cnccc3c2)c1
InChIInChI=1S/C16H11N3/c17-9-11-2-1-3-12(6-11)14-7-13-4-5-19-10-15(13)16(18)8-14/h1-8,10H,18H2
InChIKeyRKFHCVJPFJFURT-UHFFFAOYSA-N
XLogP3.36
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.36
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

3-(4-amino-3-pyridinyl)benzonitrile
CID 79004011
3-[8-[[1-(azetidin-3-ylmethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 67402215
2-[4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]piperidin-1-yl]acetic acid
CID 67403874
3-[8-[[1-(3-cyanobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59534932
3-[8-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyisoquinolin-6-yl]benzonitrile
CID 45274345
3-[8-[[1-(2,6-dichloropyridine-4-carbonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 59535325
3-[8-[[1-[3-(dimethylamino)phenyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 143967802
3-(3H-imidazo[4,5-c]pyridin-2-yl)benzonitrile
CID 19864793
3-(4-amino-1H-pyrrolo[2,3-b]pyridin-2-yl)benzonitrile
CID 138570011
3-(2-amino-6-ethynyl-4-pyridinyl)benzonitrile
CID 135256062
3-[8-[[1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 45274862
4-[[6-(3-cyanophenyl)isoquinolin-8-yl]amino]-N-pyridin-3-ylpiperidine-1-carboxamide
CID 45275641

Frequently Asked Questions

What is the IUPAC name of 3-(8-aminoisoquinolin-6-yl)benzonitrile?
The IUPAC name of 3-(8-aminoisoquinolin-6-yl)benzonitrile (CID 59534866) is 3-(8-aminoisoquinolin-6-yl)benzonitrile.
What is the SMILES notation for 3-(8-aminoisoquinolin-6-yl)benzonitrile?
The canonical SMILES for 3-(8-aminoisoquinolin-6-yl)benzonitrile is N#Cc1cccc(-c2cc(N)c3cnccc3c2)c1.
What is the InChIKey of 3-(8-aminoisoquinolin-6-yl)benzonitrile?
The InChIKey is RKFHCVJPFJFURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3/c17-9-11-2-1-3-12(6-11)14-7-13-4-5-19-10-15(13)16(18)8-14/h1-8,10H,18H2.
What are the key properties of 3-(8-aminoisoquinolin-6-yl)benzonitrile?
3-(8-aminoisoquinolin-6-yl)benzonitrile has a molecular weight of 245.28 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-aminoisoquinolin-6-yl)benzonitrile is sourced from PubChem (CID 59534866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).