1-[(5-bromo-6-methoxy-3-pyridinyl)methyl]phthalazine

C15H12BrN3O — CID 90958624

IUPAC1-[(5-bromo-6-methoxy-3-pyridinyl)methyl]phthalazine
SMILESCOc1ncc(Cc2nncc3ccccc23)cc1Br
InChIInChI=1S/C15H12BrN3O/c1-20-15-13(16)6-10(8-17-15)7-14-12-5-3-2-4-11(12)9-18-19-14/h2-6,8-9H,7H2,1H3
InChIKeyPYXHTHXENFBRGI-UHFFFAOYSA-N
MW330.19 g/mol
LogP3.39
Rot. Bonds3

About 1-[(5-bromo-6-methoxy-3-pyridinyl)methyl]phthalazine

1-[(5-bromo-6-methoxy-3-pyridinyl)methyl]phthalazine (PubChem CID 90958624) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 1-[(5-bromo-6-methoxy-3-pyridinyl)methyl]phthalazine.

Molecular Properties

Compound Name1-[(5-bromo-6-methoxy-3-pyridinyl)methyl]phthalazine
PubChem CID90958624
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name1-[(5-bromo-6-methoxy-3-pyridinyl)methyl]phthalazine
SMILESCOc1ncc(Cc2nncc3ccccc23)cc1Br
InChIInChI=1S/C15H12BrN3O/c1-20-15-13(16)6-10(8-17-15)7-14-12-5-3-2-4-11(12)9-18-19-14/h2-6,8-9H,7H2,1H3
InChIKeyPYXHTHXENFBRGI-UHFFFAOYSA-N
XLogP3.39
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-6-methoxy-3-pyridinyl)methyl]phthalazine?
The IUPAC name of 1-[(5-bromo-6-methoxy-3-pyridinyl)methyl]phthalazine (CID 90958624) is 1-[(5-bromo-6-methoxy-3-pyridinyl)methyl]phthalazine.
What is the SMILES notation for 1-[(5-bromo-6-methoxy-3-pyridinyl)methyl]phthalazine?
The canonical SMILES for 1-[(5-bromo-6-methoxy-3-pyridinyl)methyl]phthalazine is COc1ncc(Cc2nncc3ccccc23)cc1Br.
What is the InChIKey of 1-[(5-bromo-6-methoxy-3-pyridinyl)methyl]phthalazine?
The InChIKey is PYXHTHXENFBRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c1-20-15-13(16)6-10(8-17-15)7-14-12-5-3-2-4-11(12)9-18-19-14/h2-6,8-9H,7H2,1H3.
What are the key properties of 1-[(5-bromo-6-methoxy-3-pyridinyl)methyl]phthalazine?
1-[(5-bromo-6-methoxy-3-pyridinyl)methyl]phthalazine has a molecular weight of 330.19 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-6-methoxy-3-pyridinyl)methyl]phthalazine is sourced from PubChem (CID 90958624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).