6-bromo-4-(phenylmethoxymethyl)-2H-phthalazin-1-one

C16H13BrN2O2 — CID 162363785

IUPAC6-bromo-4-(phenylmethoxymethyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(COCc2ccccc2)c2cc(Br)ccc12
InChIInChI=1S/C16H13BrN2O2/c17-12-6-7-13-14(8-12)15(18-19-16(13)20)10-21-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,20)
InChIKeyQIXCQHUXWNSDEF-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.40
Rot. Bonds4

About 6-bromo-4-(phenylmethoxymethyl)-2H-phthalazin-1-one

6-bromo-4-(phenylmethoxymethyl)-2H-phthalazin-1-one (PubChem CID 162363785) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 6-bromo-4-(phenylmethoxymethyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name6-bromo-4-(phenylmethoxymethyl)-2H-phthalazin-1-one
PubChem CID162363785
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name6-bromo-4-(phenylmethoxymethyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(COCc2ccccc2)c2cc(Br)ccc12
InChIInChI=1S/C16H13BrN2O2/c17-12-6-7-13-14(8-12)15(18-19-16(13)20)10-21-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,20)
InChIKeyQIXCQHUXWNSDEF-UHFFFAOYSA-N
XLogP3.40
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(phenylmethoxymethyl)-2H-phthalazin-1-one?
The IUPAC name of 6-bromo-4-(phenylmethoxymethyl)-2H-phthalazin-1-one (CID 162363785) is 6-bromo-4-(phenylmethoxymethyl)-2H-phthalazin-1-one.
What is the SMILES notation for 6-bromo-4-(phenylmethoxymethyl)-2H-phthalazin-1-one?
The canonical SMILES for 6-bromo-4-(phenylmethoxymethyl)-2H-phthalazin-1-one is O=c1[nH]nc(COCc2ccccc2)c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-4-(phenylmethoxymethyl)-2H-phthalazin-1-one?
The InChIKey is QIXCQHUXWNSDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c17-12-6-7-13-14(8-12)15(18-19-16(13)20)10-21-9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,19,20).
What are the key properties of 6-bromo-4-(phenylmethoxymethyl)-2H-phthalazin-1-one?
6-bromo-4-(phenylmethoxymethyl)-2H-phthalazin-1-one has a molecular weight of 345.20 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(phenylmethoxymethyl)-2H-phthalazin-1-one is sourced from PubChem (CID 162363785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).