2-(9-bromo-3-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroacetonitrile

C15H7BrF2N2O — CID 87784143

IUPAC2-(9-bromo-3-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroacetonitrile
SMILESN#CC(F)(F)c1cc2cc(=O)[nH]cc2c2cc(Br)ccc12
InChIInChI=1S/C15H7BrF2N2O/c16-9-1-2-10-11(5-9)12-6-20-14(21)4-8(12)3-13(10)15(17,18)7-19/h1-6H,(H,20,21)
InChIKeyOXJUGHYXAKUYIU-UHFFFAOYSA-N
MW349.13 g/mol
LogP4.06
Rot. Bonds1

About 2-(9-bromo-3-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroacetonitrile

2-(9-bromo-3-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroacetonitrile (PubChem CID 87784143) has the molecular formula C15H7BrF2N2O and a molecular weight of 349.13 g/mol. Its IUPAC name is 2-(9-bromo-3-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroacetonitrile.

Molecular Properties

Compound Name2-(9-bromo-3-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroacetonitrile
PubChem CID87784143
Molecular FormulaC15H7BrF2N2O
Molecular Weight349.13 g/mol
Exact Mass347.97
IUPAC Name2-(9-bromo-3-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroacetonitrile
SMILESN#CC(F)(F)c1cc2cc(=O)[nH]cc2c2cc(Br)ccc12
InChIInChI=1S/C15H7BrF2N2O/c16-9-1-2-10-11(5-9)12-6-20-14(21)4-8(12)3-13(10)15(17,18)7-19/h1-6H,(H,20,21)
InChIKeyOXJUGHYXAKUYIU-UHFFFAOYSA-N
XLogP4.06
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.13
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(9-bromo-3-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroacetonitrile?
The IUPAC name of 2-(9-bromo-3-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroacetonitrile (CID 87784143) is 2-(9-bromo-3-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroacetonitrile.
What is the SMILES notation for 2-(9-bromo-3-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroacetonitrile?
The canonical SMILES for 2-(9-bromo-3-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroacetonitrile is N#CC(F)(F)c1cc2cc(=O)[nH]cc2c2cc(Br)ccc12.
What is the InChIKey of 2-(9-bromo-3-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroacetonitrile?
The InChIKey is OXJUGHYXAKUYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7BrF2N2O/c16-9-1-2-10-11(5-9)12-6-20-14(21)4-8(12)3-13(10)15(17,18)7-19/h1-6H,(H,20,21).
What are the key properties of 2-(9-bromo-3-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroacetonitrile?
2-(9-bromo-3-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroacetonitrile has a molecular weight of 349.13 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-bromo-3-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroacetonitrile is sourced from PubChem (CID 87784143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).