2-[7-bromo-4-oxo-3-(2-oxobutyl)phthalazin-1-yl]acetaldehyde

C14H13BrN2O3 — CID 170368674

IUPAC2-[7-bromo-4-oxo-3-(2-oxobutyl)phthalazin-1-yl]acetaldehyde
SMILESCCC(=O)Cn1nc(CC=O)c2cc(Br)ccc2c1=O
InChIInChI=1S/C14H13BrN2O3/c1-2-10(19)8-17-14(20)11-4-3-9(15)7-12(11)13(16-17)5-6-18/h3-4,6-7H,2,5,8H2,1H3
InChIKeyHRTONJYUMYIQHM-UHFFFAOYSA-N
MW337.17 g/mol
LogP1.88
Rot. Bonds5

About 2-[7-bromo-4-oxo-3-(2-oxobutyl)phthalazin-1-yl]acetaldehyde

2-[7-bromo-4-oxo-3-(2-oxobutyl)phthalazin-1-yl]acetaldehyde (PubChem CID 170368674) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 2-[7-bromo-4-oxo-3-(2-oxobutyl)phthalazin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[7-bromo-4-oxo-3-(2-oxobutyl)phthalazin-1-yl]acetaldehyde
PubChem CID170368674
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name2-[7-bromo-4-oxo-3-(2-oxobutyl)phthalazin-1-yl]acetaldehyde
SMILESCCC(=O)Cn1nc(CC=O)c2cc(Br)ccc2c1=O
InChIInChI=1S/C14H13BrN2O3/c1-2-10(19)8-17-14(20)11-4-3-9(15)7-12(11)13(16-17)5-6-18/h3-4,6-7H,2,5,8H2,1H3
InChIKeyHRTONJYUMYIQHM-UHFFFAOYSA-N
XLogP1.88
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate
CID 162731918
4-methyl-2-(2-oxobutyl)phthalazin-1-one
CID 70794390
2-[6-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162731842
ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate
CID 162732013
2-[7-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-phosphanylpyrimidin-2-yl)acetamide
CID 170369657
6-bromo-2-[2-oxo-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)propyl]-4-propan-2-ylphthalazin-1-one
CID 170368535
methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate
CID 170368741
2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid
CID 162731983
2-[3-(4-bromophenyl)-2-oxopropyl]-4-[(3,5-dimethoxyphenyl)methyl]-6-methylpyridazin-3-one
CID 159955119
2-(4-ethyl-1-oxophthalazin-2-yl)acetate
CID 6946724
methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
CID 162731940
sodium 2-[6-bromo-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-1-oxophthalazin-2-yl]acetate
CID 162731814

Frequently Asked Questions

What is the IUPAC name of 2-[7-bromo-4-oxo-3-(2-oxobutyl)phthalazin-1-yl]acetaldehyde?
The IUPAC name of 2-[7-bromo-4-oxo-3-(2-oxobutyl)phthalazin-1-yl]acetaldehyde (CID 170368674) is 2-[7-bromo-4-oxo-3-(2-oxobutyl)phthalazin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[7-bromo-4-oxo-3-(2-oxobutyl)phthalazin-1-yl]acetaldehyde?
The canonical SMILES for 2-[7-bromo-4-oxo-3-(2-oxobutyl)phthalazin-1-yl]acetaldehyde is CCC(=O)Cn1nc(CC=O)c2cc(Br)ccc2c1=O.
What is the InChIKey of 2-[7-bromo-4-oxo-3-(2-oxobutyl)phthalazin-1-yl]acetaldehyde?
The InChIKey is HRTONJYUMYIQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-2-10(19)8-17-14(20)11-4-3-9(15)7-12(11)13(16-17)5-6-18/h3-4,6-7H,2,5,8H2,1H3.
What are the key properties of 2-[7-bromo-4-oxo-3-(2-oxobutyl)phthalazin-1-yl]acetaldehyde?
2-[7-bromo-4-oxo-3-(2-oxobutyl)phthalazin-1-yl]acetaldehyde has a molecular weight of 337.17 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-bromo-4-oxo-3-(2-oxobutyl)phthalazin-1-yl]acetaldehyde is sourced from PubChem (CID 170368674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).