4-bromo-5,6,7,8-tetrahydrophthalazin-1-amine

C8H10BrN3 — CID 155592252

IUPAC4-bromo-5,6,7,8-tetrahydrophthalazin-1-amine
SMILESNc1nnc(Br)c2c1CCCC2
InChIInChI=1S/C8H10BrN3/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H2,(H2,10,12)
InChIKeyMNKVQMADBBSMFD-UHFFFAOYSA-N
MW228.09 g/mol
LogP1.70
Rot. Bonds

About 4-bromo-5,6,7,8-tetrahydrophthalazin-1-amine

4-bromo-5,6,7,8-tetrahydrophthalazin-1-amine (PubChem CID 155592252) has the molecular formula C8H10BrN3 and a molecular weight of 228.09 g/mol. Its IUPAC name is 4-bromo-5,6,7,8-tetrahydrophthalazin-1-amine.

Molecular Properties

Compound Name4-bromo-5,6,7,8-tetrahydrophthalazin-1-amine
PubChem CID155592252
Molecular FormulaC8H10BrN3
Molecular Weight228.09 g/mol
Exact Mass227.01
IUPAC Name4-bromo-5,6,7,8-tetrahydrophthalazin-1-amine
SMILESNc1nnc(Br)c2c1CCCC2
InChIInChI=1S/C8H10BrN3/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H2,(H2,10,12)
InChIKeyMNKVQMADBBSMFD-UHFFFAOYSA-N
XLogP1.70
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5,6,7,8-tetrahydrophthalazin-1-amine?
The IUPAC name of 4-bromo-5,6,7,8-tetrahydrophthalazin-1-amine (CID 155592252) is 4-bromo-5,6,7,8-tetrahydrophthalazin-1-amine.
What is the SMILES notation for 4-bromo-5,6,7,8-tetrahydrophthalazin-1-amine?
The canonical SMILES for 4-bromo-5,6,7,8-tetrahydrophthalazin-1-amine is Nc1nnc(Br)c2c1CCCC2.
What is the InChIKey of 4-bromo-5,6,7,8-tetrahydrophthalazin-1-amine?
The InChIKey is MNKVQMADBBSMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H2,(H2,10,12).
What are the key properties of 4-bromo-5,6,7,8-tetrahydrophthalazin-1-amine?
4-bromo-5,6,7,8-tetrahydrophthalazin-1-amine has a molecular weight of 228.09 g/mol, XLogP of 1.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5,6,7,8-tetrahydrophthalazin-1-amine is sourced from PubChem (CID 155592252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).