4-bromo-N'-(3,3-dimethyl-4H-isoquinolin-1-yl)benzohydrazide

C18H18BrN3O — CID 1095045

IUPAC4-bromo-N'-(3,3-dimethyl-4H-isoquinolin-1-yl)benzohydrazide
SMILESCC1(C)Cc2ccccc2C(NNC(=O)c2ccc(Br)cc2)=N1
InChIInChI=1S/C18H18BrN3O/c1-18(2)11-13-5-3-4-6-15(13)16(20-18)21-22-17(23)12-7-9-14(19)10-8-12/h3-10H,11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyGNPIQXJDIYVXEY-UHFFFAOYSA-N
MW372.27 g/mol
LogP3.46
Rot. Bonds1

About 4-bromo-N'-(3,3-dimethyl-4H-isoquinolin-1-yl)benzohydrazide

4-bromo-N'-(3,3-dimethyl-4H-isoquinolin-1-yl)benzohydrazide (PubChem CID 1095045) has the molecular formula C18H18BrN3O and a molecular weight of 372.27 g/mol. Its IUPAC name is 4-bromo-N'-(3,3-dimethyl-4H-isoquinolin-1-yl)benzohydrazide.

Molecular Properties

Compound Name4-bromo-N'-(3,3-dimethyl-4H-isoquinolin-1-yl)benzohydrazide
PubChem CID1095045
Molecular FormulaC18H18BrN3O
Molecular Weight372.27 g/mol
Exact Mass371.06
IUPAC Name4-bromo-N'-(3,3-dimethyl-4H-isoquinolin-1-yl)benzohydrazide
SMILESCC1(C)Cc2ccccc2C(NNC(=O)c2ccc(Br)cc2)=N1
InChIInChI=1S/C18H18BrN3O/c1-18(2)11-13-5-3-4-6-15(13)16(20-18)21-22-17(23)12-7-9-14(19)10-8-12/h3-10H,11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyGNPIQXJDIYVXEY-UHFFFAOYSA-N
XLogP3.46
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-(3,3-dimethyl-4H-isoquinolin-1-yl)benzohydrazide?
The IUPAC name of 4-bromo-N'-(3,3-dimethyl-4H-isoquinolin-1-yl)benzohydrazide (CID 1095045) is 4-bromo-N'-(3,3-dimethyl-4H-isoquinolin-1-yl)benzohydrazide.
What is the SMILES notation for 4-bromo-N'-(3,3-dimethyl-4H-isoquinolin-1-yl)benzohydrazide?
The canonical SMILES for 4-bromo-N'-(3,3-dimethyl-4H-isoquinolin-1-yl)benzohydrazide is CC1(C)Cc2ccccc2C(NNC(=O)c2ccc(Br)cc2)=N1.
What is the InChIKey of 4-bromo-N'-(3,3-dimethyl-4H-isoquinolin-1-yl)benzohydrazide?
The InChIKey is GNPIQXJDIYVXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O/c1-18(2)11-13-5-3-4-6-15(13)16(20-18)21-22-17(23)12-7-9-14(19)10-8-12/h3-10H,11H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-bromo-N'-(3,3-dimethyl-4H-isoquinolin-1-yl)benzohydrazide?
4-bromo-N'-(3,3-dimethyl-4H-isoquinolin-1-yl)benzohydrazide has a molecular weight of 372.27 g/mol, XLogP of 3.46, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-(3,3-dimethyl-4H-isoquinolin-1-yl)benzohydrazide is sourced from PubChem (CID 1095045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).