4-(hydroxymethyl)-2H-phthalazin-1-one

C9H8N2O2 — CID 12649892

IUPAC4-(hydroxymethyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CO)c2ccccc12
InChIInChI=1S/C9H8N2O2/c12-5-8-6-3-1-2-4-7(6)9(13)11-10-8/h1-4,12H,5H2,(H,11,13)
InChIKeySPVIEWHOXUYOPN-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.42
Rot. Bonds1

About 4-(hydroxymethyl)-2H-phthalazin-1-one

4-(hydroxymethyl)-2H-phthalazin-1-one (PubChem CID 12649892) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-2H-phthalazin-1-one
PubChem CID12649892
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name4-(hydroxymethyl)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CO)c2ccccc12
InChIInChI=1S/C9H8N2O2/c12-5-8-6-3-1-2-4-7(6)9(13)11-10-8/h1-4,12H,5H2,(H,11,13)
InChIKeySPVIEWHOXUYOPN-UHFFFAOYSA-N
XLogP0.42
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-oxo-3H-phthalazin-1-yl)methyl nitrate
CID 11775671
4-(2-methylpropyl)-2H-phthalazin-1-one
CID 10035755
4-[(4-methoxyphenoxy)methyl]-2H-phthalazin-1-one
CID 15358728
4-[(2-methylphenoxy)methyl]-2H-phthalazin-1-one
CID 11821543
(2S)-2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoic acid
CID 51606533
4-[(N-methylanilino)methyl]-2H-phthalazin-1-one
CID 1482312
3,5-dimethyl-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 7185876
N-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclopropanecarboxamide
CID 6852112
2-(4-oxo-3H-phthalazin-1-yl)-N-propylacetamide
CID 17394362
2-(2-methoxyphenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
CID 110734356
N'-[(4-oxo-3H-phthalazin-1-yl)methyl]-N-(pyridin-4-ylmethyl)oxamide
CID 18567098
N-[2-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]acetamide
CID 122191897

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(hydroxymethyl)-2H-phthalazin-1-one (CID 12649892) is 4-(hydroxymethyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(hydroxymethyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(hydroxymethyl)-2H-phthalazin-1-one is O=c1[nH]nc(CO)c2ccccc12.
What is the InChIKey of 4-(hydroxymethyl)-2H-phthalazin-1-one?
The InChIKey is SPVIEWHOXUYOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c12-5-8-6-3-1-2-4-7(6)9(13)11-10-8/h1-4,12H,5H2,(H,11,13).
What are the key properties of 4-(hydroxymethyl)-2H-phthalazin-1-one?
4-(hydroxymethyl)-2H-phthalazin-1-one has a molecular weight of 176.17 g/mol, XLogP of 0.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2H-phthalazin-1-one is sourced from PubChem (CID 12649892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).