4-bromo-2-(isoquinolin-5-ylamino)benzonitrile

C16H10BrN3 — CID 114901487

IUPAC4-bromo-2-(isoquinolin-5-ylamino)benzonitrile
SMILESN#Cc1ccc(Br)cc1Nc1cccc2cnccc12
InChIInChI=1S/C16H10BrN3/c17-13-5-4-11(9-18)16(8-13)20-15-3-1-2-12-10-19-7-6-14(12)15/h1-8,10,20H
InChIKeyAKXWEBCHPYTDBC-UHFFFAOYSA-N
MW324.18 g/mol
LogP4.61
Rot. Bonds2

About 4-bromo-2-(isoquinolin-5-ylamino)benzonitrile

4-bromo-2-(isoquinolin-5-ylamino)benzonitrile (PubChem CID 114901487) has the molecular formula C16H10BrN3 and a molecular weight of 324.18 g/mol. Its IUPAC name is 4-bromo-2-(isoquinolin-5-ylamino)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(isoquinolin-5-ylamino)benzonitrile
PubChem CID114901487
Molecular FormulaC16H10BrN3
Molecular Weight324.18 g/mol
Exact Mass323.01
IUPAC Name4-bromo-2-(isoquinolin-5-ylamino)benzonitrile
SMILESN#Cc1ccc(Br)cc1Nc1cccc2cnccc12
InChIInChI=1S/C16H10BrN3/c17-13-5-4-11(9-18)16(8-13)20-15-3-1-2-12-10-19-7-6-14(12)15/h1-8,10,20H
InChIKeyAKXWEBCHPYTDBC-UHFFFAOYSA-N
XLogP4.61
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-3-(isoquinolin-5-ylamino)benzonitrile
CID 104711588
3-fluoro-4-(isoquinolin-5-ylamino)benzonitrile
CID 43808556
2-(isoquinolin-5-ylamino)pyridine-4-carbonitrile
CID 43808553
4-bromo-2-(3-chloro-2-fluoroanilino)benzonitrile
CID 114901396
hydron;isoquinoline-5-carbonitrile
CID 174960346
2-[(6-amino-2-pyridinyl)amino]-4-bromobenzonitrile
CID 114002797
4-bromo-5-fluoro-1-N-isoquinolin-5-ylbenzene-1,2-diamine
CID 66111882
4-bromo-2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)benzonitrile
CID 114905668
2-[(5-amino-3-pyridinyl)amino]-4-bromobenzonitrile
CID 107801738
N-[(5-bromo-2-fluorophenyl)methyl]isoquinolin-5-amine
CID 43681278
4-(isoquinolin-5-ylamino)benzoic acid
CID 62232370
4-bromo-2-[[6-(ethylamino)-2-pyridinyl]amino]benzonitrile
CID 107801742

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(isoquinolin-5-ylamino)benzonitrile?
The IUPAC name of 4-bromo-2-(isoquinolin-5-ylamino)benzonitrile (CID 114901487) is 4-bromo-2-(isoquinolin-5-ylamino)benzonitrile.
What is the SMILES notation for 4-bromo-2-(isoquinolin-5-ylamino)benzonitrile?
The canonical SMILES for 4-bromo-2-(isoquinolin-5-ylamino)benzonitrile is N#Cc1ccc(Br)cc1Nc1cccc2cnccc12.
What is the InChIKey of 4-bromo-2-(isoquinolin-5-ylamino)benzonitrile?
The InChIKey is AKXWEBCHPYTDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrN3/c17-13-5-4-11(9-18)16(8-13)20-15-3-1-2-12-10-19-7-6-14(12)15/h1-8,10,20H.
What are the key properties of 4-bromo-2-(isoquinolin-5-ylamino)benzonitrile?
4-bromo-2-(isoquinolin-5-ylamino)benzonitrile has a molecular weight of 324.18 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(isoquinolin-5-ylamino)benzonitrile is sourced from PubChem (CID 114901487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).