4-amino-3-(isoquinolin-5-ylamino)benzonitrile

C16H12N4 — CID 104711588

IUPAC4-amino-3-(isoquinolin-5-ylamino)benzonitrile
SMILESN#Cc1ccc(N)c(Nc2cccc3cnccc23)c1
InChIInChI=1S/C16H12N4/c17-9-11-4-5-14(18)16(8-11)20-15-3-1-2-12-10-19-7-6-13(12)15/h1-8,10,20H,18H2
InChIKeyBZFTWWUDMKRGNQ-UHFFFAOYSA-N
MW260.30 g/mol
LogP3.43
Rot. Bonds2

About 4-amino-3-(isoquinolin-5-ylamino)benzonitrile

4-amino-3-(isoquinolin-5-ylamino)benzonitrile (PubChem CID 104711588) has the molecular formula C16H12N4 and a molecular weight of 260.30 g/mol. Its IUPAC name is 4-amino-3-(isoquinolin-5-ylamino)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(isoquinolin-5-ylamino)benzonitrile
PubChem CID104711588
Molecular FormulaC16H12N4
Molecular Weight260.30 g/mol
Exact Mass260.11
IUPAC Name4-amino-3-(isoquinolin-5-ylamino)benzonitrile
SMILESN#Cc1ccc(N)c(Nc2cccc3cnccc23)c1
InChIInChI=1S/C16H12N4/c17-9-11-4-5-14(18)16(8-11)20-15-3-1-2-12-10-19-7-6-13(12)15/h1-8,10,20H,18H2
InChIKeyBZFTWWUDMKRGNQ-UHFFFAOYSA-N
XLogP3.43
TPSA74.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(isoquinolin-5-ylamino)benzonitrile
CID 43808556
2-(isoquinolin-5-ylamino)pyridine-4-carbonitrile
CID 43808553
4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine
CID 66111882
4-bromo-2-(isoquinolin-5-ylamino)benzonitrile
CID 114901487
4-[(5-aminoisoquinolin-8-yl)amino]-3-fluorobenzonitrile
CID 103138842
3-amino-4-(isoquinolin-5-ylamino)benzoic acid
CID 60989394
2-N-isoquinolin-5-yl-4-methylpyridine-2,5-diamine
CID 79173234
N-(4,6-dichloro-1,3,5-triazin-2-yl)isoquinolin-5-amine
CID 62869400
3-N-isoquinolin-5-yl-1-methylpyrazole-3,4-diamine
CID 103078111
3-amino-4-(pyridin-4-ylamino)benzonitrile
CID 115127397
5-(isoquinolin-5-ylamino)-1,3-dimethylpyrazole-4-carbonitrile
CID 63752319
3-fluoro-5-(isoquinolin-8-ylamino)benzonitrile
CID 102816923

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(isoquinolin-5-ylamino)benzonitrile?
The IUPAC name of 4-amino-3-(isoquinolin-5-ylamino)benzonitrile (CID 104711588) is 4-amino-3-(isoquinolin-5-ylamino)benzonitrile.
What is the SMILES notation for 4-amino-3-(isoquinolin-5-ylamino)benzonitrile?
The canonical SMILES for 4-amino-3-(isoquinolin-5-ylamino)benzonitrile is N#Cc1ccc(N)c(Nc2cccc3cnccc23)c1.
What is the InChIKey of 4-amino-3-(isoquinolin-5-ylamino)benzonitrile?
The InChIKey is BZFTWWUDMKRGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4/c17-9-11-4-5-14(18)16(8-11)20-15-3-1-2-12-10-19-7-6-13(12)15/h1-8,10,20H,18H2.
What are the key properties of 4-amino-3-(isoquinolin-5-ylamino)benzonitrile?
4-amino-3-(isoquinolin-5-ylamino)benzonitrile has a molecular weight of 260.30 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(isoquinolin-5-ylamino)benzonitrile is sourced from PubChem (CID 104711588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).