9-bromo-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile

C14H7BrN2O — CID 15981966

IUPAC9-bromo-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile
SMILESN#Cc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIInChI=1S/C14H7BrN2O/c15-10-1-2-11-9(7-16)5-8-3-4-17-14(18)13(8)12(11)6-10/h1-6H,(H,17,18)
InChIKeyVGXKPTQYWRQTLJ-UHFFFAOYSA-N
MW299.13 g/mol
LogP3.32
Rot. Bonds

About 9-bromo-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile

9-bromo-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile (PubChem CID 15981966) has the molecular formula C14H7BrN2O and a molecular weight of 299.13 g/mol. Its IUPAC name is 9-bromo-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name9-bromo-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile
PubChem CID15981966
Molecular FormulaC14H7BrN2O
Molecular Weight299.13 g/mol
Exact Mass297.97
IUPAC Name9-bromo-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile
SMILESN#Cc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIInChI=1S/C14H7BrN2O/c15-10-1-2-11-9(7-16)5-8-3-4-17-14(18)13(8)12(11)6-10/h1-6H,(H,17,18)
InChIKeyVGXKPTQYWRQTLJ-UHFFFAOYSA-N
XLogP3.32
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.13
LogP ≤ 53.32
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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Related Compounds

9-chloro-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile
CID 15981968
1-oxo-9-(1H-pyrrol-2-yl)-2H-benzo[h]isoquinoline-6-carbonitrile
CID 15981970
2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroacetonitrile
CID 57455536
2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)acetic acid
CID 15982886
9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one
CID 15982236
6-(aziridin-1-ylmethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one
CID 57455474
[2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroethyl]azanium chloride
CID 68991176
9-bromo-6-[(3-fluoroazetidin-1-yl)methyl]-2H-benzo[h]isoquinolin-1-one
CID 15982485
9-bromo-6-(2-morpholin-4-ylethyl)-2H-benzo[h]isoquinolin-1-one
CID 57455516
6,8-dibromo-2H-isoquinolin-1-one
CID 146049016
9-bromobenzo[h]isoquinoline-6-carbonitrile
CID 57455559
6-oxo-1,7-dihydropyrrolo[2,3-b]pyridine-5-carbonitrile
CID 118939062

Frequently Asked Questions

What is the IUPAC name of 9-bromo-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile?
The IUPAC name of 9-bromo-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile (CID 15981966) is 9-bromo-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile.
What is the SMILES notation for 9-bromo-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile?
The canonical SMILES for 9-bromo-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile is N#Cc1cc2cc[nH]c(=O)c2c2cc(Br)ccc12.
What is the InChIKey of 9-bromo-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile?
The InChIKey is VGXKPTQYWRQTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrN2O/c15-10-1-2-11-9(7-16)5-8-3-4-17-14(18)13(8)12(11)6-10/h1-6H,(H,17,18).
What are the key properties of 9-bromo-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile?
9-bromo-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile has a molecular weight of 299.13 g/mol, XLogP of 3.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile is sourced from PubChem (CID 15981966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).