3-amino-7-bromo-2-phenyl-1H-isoquinoline-4-carbonitrile

C16H12BrN3 — CID 151810034

IUPAC3-amino-7-bromo-2-phenyl-1H-isoquinoline-4-carbonitrile
SMILESN#CC1=C(N)N(c2ccccc2)Cc2cc(Br)ccc21
InChIInChI=1S/C16H12BrN3/c17-12-6-7-14-11(8-12)10-20(16(19)15(14)9-18)13-4-2-1-3-5-13/h1-8H,10,19H2
InChIKeySAKMZEFSPFJIPC-UHFFFAOYSA-N
MW326.20 g/mol
LogP3.62
Rot. Bonds1

About 3-amino-7-bromo-2-phenyl-1H-isoquinoline-4-carbonitrile

3-amino-7-bromo-2-phenyl-1H-isoquinoline-4-carbonitrile (PubChem CID 151810034) has the molecular formula C16H12BrN3 and a molecular weight of 326.20 g/mol. Its IUPAC name is 3-amino-7-bromo-2-phenyl-1H-isoquinoline-4-carbonitrile.

Molecular Properties

Compound Name3-amino-7-bromo-2-phenyl-1H-isoquinoline-4-carbonitrile
PubChem CID151810034
Molecular FormulaC16H12BrN3
Molecular Weight326.20 g/mol
Exact Mass325.02
IUPAC Name3-amino-7-bromo-2-phenyl-1H-isoquinoline-4-carbonitrile
SMILESN#CC1=C(N)N(c2ccccc2)Cc2cc(Br)ccc21
InChIInChI=1S/C16H12BrN3/c17-12-6-7-14-11(8-12)10-20(16(19)15(14)9-18)13-4-2-1-3-5-13/h1-8H,10,19H2
InChIKeySAKMZEFSPFJIPC-UHFFFAOYSA-N
XLogP3.62
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-bromo-2-phenyl-1H-isoquinoline-4-carbonitrile?
The IUPAC name of 3-amino-7-bromo-2-phenyl-1H-isoquinoline-4-carbonitrile (CID 151810034) is 3-amino-7-bromo-2-phenyl-1H-isoquinoline-4-carbonitrile.
What is the SMILES notation for 3-amino-7-bromo-2-phenyl-1H-isoquinoline-4-carbonitrile?
The canonical SMILES for 3-amino-7-bromo-2-phenyl-1H-isoquinoline-4-carbonitrile is N#CC1=C(N)N(c2ccccc2)Cc2cc(Br)ccc21.
What is the InChIKey of 3-amino-7-bromo-2-phenyl-1H-isoquinoline-4-carbonitrile?
The InChIKey is SAKMZEFSPFJIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN3/c17-12-6-7-14-11(8-12)10-20(16(19)15(14)9-18)13-4-2-1-3-5-13/h1-8H,10,19H2.
What are the key properties of 3-amino-7-bromo-2-phenyl-1H-isoquinoline-4-carbonitrile?
3-amino-7-bromo-2-phenyl-1H-isoquinoline-4-carbonitrile has a molecular weight of 326.20 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-bromo-2-phenyl-1H-isoquinoline-4-carbonitrile is sourced from PubChem (CID 151810034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).