1-bromo-7-methyl-5,6,7,8-tetrahydrophthalazine

C9H11BrN2 — CID 82391415

IUPAC1-bromo-7-methyl-5,6,7,8-tetrahydrophthalazine
SMILESCC1CCc2cnnc(Br)c2C1
InChIInChI=1S/C9H11BrN2/c1-6-2-3-7-5-11-12-9(10)8(7)4-6/h5-6H,2-4H2,1H3
InChIKeyMAKZDCHFYNIASM-UHFFFAOYSA-N
MW227.10 g/mol
LogP2.36
Rot. Bonds

About 1-bromo-7-methyl-5,6,7,8-tetrahydrophthalazine

1-bromo-7-methyl-5,6,7,8-tetrahydrophthalazine (PubChem CID 82391415) has the molecular formula C9H11BrN2 and a molecular weight of 227.10 g/mol. Its IUPAC name is 1-bromo-7-methyl-5,6,7,8-tetrahydrophthalazine.

Molecular Properties

Compound Name1-bromo-7-methyl-5,6,7,8-tetrahydrophthalazine
PubChem CID82391415
Molecular FormulaC9H11BrN2
Molecular Weight227.10 g/mol
Exact Mass226.01
IUPAC Name1-bromo-7-methyl-5,6,7,8-tetrahydrophthalazine
SMILESCC1CCc2cnnc(Br)c2C1
InChIInChI=1S/C9H11BrN2/c1-6-2-3-7-5-11-12-9(10)8(7)4-6/h5-6H,2-4H2,1H3
InChIKeyMAKZDCHFYNIASM-UHFFFAOYSA-N
XLogP2.36
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-7-methyl-5,6,7,8-tetrahydrophthalazine?
The IUPAC name of 1-bromo-7-methyl-5,6,7,8-tetrahydrophthalazine (CID 82391415) is 1-bromo-7-methyl-5,6,7,8-tetrahydrophthalazine.
What is the SMILES notation for 1-bromo-7-methyl-5,6,7,8-tetrahydrophthalazine?
The canonical SMILES for 1-bromo-7-methyl-5,6,7,8-tetrahydrophthalazine is CC1CCc2cnnc(Br)c2C1.
What is the InChIKey of 1-bromo-7-methyl-5,6,7,8-tetrahydrophthalazine?
The InChIKey is MAKZDCHFYNIASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2/c1-6-2-3-7-5-11-12-9(10)8(7)4-6/h5-6H,2-4H2,1H3.
What are the key properties of 1-bromo-7-methyl-5,6,7,8-tetrahydrophthalazine?
1-bromo-7-methyl-5,6,7,8-tetrahydrophthalazine has a molecular weight of 227.10 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-7-methyl-5,6,7,8-tetrahydrophthalazine is sourced from PubChem (CID 82391415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).