6-[1,2-dihydroxy-4-(methylamino)butyl]-2H-phthalazin-1-one

C13H17N3O3 — CID 171890982

IUPAC6-[1,2-dihydroxy-4-(methylamino)butyl]-2H-phthalazin-1-one
SMILESCNCCC(O)C(O)c1ccc2c(=O)[nH]ncc2c1
InChIInChI=1S/C13H17N3O3/c1-14-5-4-11(17)12(18)8-2-3-10-9(6-8)7-15-16-13(10)19/h2-3,6-7,11-12,14,17-18H,4-5H2,1H3,(H,16,19)
InChIKeyFDAZTWLLALTOTB-UHFFFAOYSA-N
MW263.30 g/mol
LogP-0.07
Rot. Bonds5

About 6-[1,2-dihydroxy-4-(methylamino)butyl]-2H-phthalazin-1-one

6-[1,2-dihydroxy-4-(methylamino)butyl]-2H-phthalazin-1-one (PubChem CID 171890982) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 6-[1,2-dihydroxy-4-(methylamino)butyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name6-[1,2-dihydroxy-4-(methylamino)butyl]-2H-phthalazin-1-one
PubChem CID171890982
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name6-[1,2-dihydroxy-4-(methylamino)butyl]-2H-phthalazin-1-one
SMILESCNCCC(O)C(O)c1ccc2c(=O)[nH]ncc2c1
InChIInChI=1S/C13H17N3O3/c1-14-5-4-11(17)12(18)8-2-3-10-9(6-8)7-15-16-13(10)19/h2-3,6-7,11-12,14,17-18H,4-5H2,1H3,(H,16,19)
InChIKeyFDAZTWLLALTOTB-UHFFFAOYSA-N
XLogP-0.07
TPSA98.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butyl]acetamide
CID 171883814
ethyl 3,4-dihydroxy-4-(1-oxo-2H-phthalazin-6-yl)butanoate
CID 171898147
1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol
CID 171891027
4-(methylamino)-1-(2-methylquinolin-6-yl)butane-1,2-diol
CID 171890989
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone
CID 171890501
1-(9H-carbazol-3-yl)-4-(methylamino)butane-1,2-diol
CID 171891210
6-(sulfanylamino)-2H-phthalazin-1-one
CID 134266768
1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889814
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
4-(methylamino)-1-(3-trimethylsilylphenyl)butane-1,2-diol
CID 171890466
2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
CID 171891351

Frequently Asked Questions

What is the IUPAC name of 6-[1,2-dihydroxy-4-(methylamino)butyl]-2H-phthalazin-1-one?
The IUPAC name of 6-[1,2-dihydroxy-4-(methylamino)butyl]-2H-phthalazin-1-one (CID 171890982) is 6-[1,2-dihydroxy-4-(methylamino)butyl]-2H-phthalazin-1-one.
What is the SMILES notation for 6-[1,2-dihydroxy-4-(methylamino)butyl]-2H-phthalazin-1-one?
The canonical SMILES for 6-[1,2-dihydroxy-4-(methylamino)butyl]-2H-phthalazin-1-one is CNCCC(O)C(O)c1ccc2c(=O)[nH]ncc2c1.
What is the InChIKey of 6-[1,2-dihydroxy-4-(methylamino)butyl]-2H-phthalazin-1-one?
The InChIKey is FDAZTWLLALTOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-14-5-4-11(17)12(18)8-2-3-10-9(6-8)7-15-16-13(10)19/h2-3,6-7,11-12,14,17-18H,4-5H2,1H3,(H,16,19).
What are the key properties of 6-[1,2-dihydroxy-4-(methylamino)butyl]-2H-phthalazin-1-one?
6-[1,2-dihydroxy-4-(methylamino)butyl]-2H-phthalazin-1-one has a molecular weight of 263.30 g/mol, XLogP of -0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,2-dihydroxy-4-(methylamino)butyl]-2H-phthalazin-1-one is sourced from PubChem (CID 171890982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).