[2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroethyl]azanium chloride

C15H12BrClF2N2O — CID 68991176

IUPAC[2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroethyl]azanium chloride
SMILES[Cl-].[NH3+]CC(F)(F)c1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIInChI=1S/C15H11BrF2N2O.ClH/c16-9-1-2-10-11(6-9)13-8(3-4-20-14(13)21)5-12(10)15(17,18)7-19;/h1-6H,7,19H2,(H,20,21);1H
InChIKeyNQQWAUOIDXMQSI-UHFFFAOYSA-N
MW389.63 g/mol
LogP-0.22
Rot. Bonds2

About [2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroethyl]azanium chloride

[2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroethyl]azanium chloride (PubChem CID 68991176) has the molecular formula C15H12BrClF2N2O and a molecular weight of 389.63 g/mol. Its IUPAC name is [2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroethyl]azanium chloride.

Molecular Properties

Compound Name[2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroethyl]azanium chloride
PubChem CID68991176
Molecular FormulaC15H12BrClF2N2O
Molecular Weight389.63 g/mol
Exact Mass387.98
IUPAC Name[2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroethyl]azanium chloride
SMILES[Cl-].[NH3+]CC(F)(F)c1cc2cc[nH]c(=O)c2c2cc(Br)ccc12
InChIInChI=1S/C15H11BrF2N2O.ClH/c16-9-1-2-10-11(6-9)13-8(3-4-20-14(13)21)5-12(10)15(17,18)7-19;/h1-6H,7,19H2,(H,20,21);1H
InChIKeyNQQWAUOIDXMQSI-UHFFFAOYSA-N
XLogP-0.22
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.63
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroacetonitrile
CID 57455536
9-bromo-6-(hydroxymethyl)-2H-benzo[h]isoquinolin-1-one
CID 15982236
2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)acetic acid
CID 15982886
9-bromo-1-oxo-2H-benzo[h]isoquinoline-6-carbonitrile
CID 15981966
6-(aziridin-1-ylmethyl)-9-bromo-2H-benzo[h]isoquinolin-1-one
CID 57455474
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-bromo-6-(3,3-difluorocyclobutyl)-2H-benzo[c][1,6]naphthyridin-1-one
CID 59375439
6-bromo-7,8-difluoro-2H-isoquinolin-1-one
CID 169118375
9-bromo-6-[(2-methylpyrazol-3-yl)methylamino]-2H-benzo[c][1,6]naphthyridin-1-one
CID 25094963
2-(9-bromo-3-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroacetonitrile
CID 87784143

Frequently Asked Questions

What is the IUPAC name of [2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroethyl]azanium chloride?
The IUPAC name of [2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroethyl]azanium chloride (CID 68991176) is [2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroethyl]azanium chloride.
What is the SMILES notation for [2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroethyl]azanium chloride?
The canonical SMILES for [2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroethyl]azanium chloride is [Cl-].[NH3+]CC(F)(F)c1cc2cc[nH]c(=O)c2c2cc(Br)ccc12.
What is the InChIKey of [2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroethyl]azanium chloride?
The InChIKey is NQQWAUOIDXMQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF2N2O.ClH/c16-9-1-2-10-11(6-9)13-8(3-4-20-14(13)21)5-12(10)15(17,18)7-19;/h1-6H,7,19H2,(H,20,21);1H.
What are the key properties of [2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroethyl]azanium chloride?
[2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroethyl]azanium chloride has a molecular weight of 389.63 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9-bromo-1-oxo-2H-benzo[h]isoquinolin-6-yl)-2,2-difluoroethyl]azanium chloride is sourced from PubChem (CID 68991176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).