methyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate

C12H9BrN2O4 — CID 162731918

IUPACmethyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate
SMILESCOC(=O)Cn1nc(C=O)c2cc(Br)ccc2c1=O
InChIInChI=1S/C12H9BrN2O4/c1-19-11(17)5-15-12(18)8-3-2-7(13)4-9(8)10(6-16)14-15/h2-4,6H,5H2,1H3
InChIKeyKYUQCMQJNBCWOX-UHFFFAOYSA-N
MW325.12 g/mol
LogP1.14
Rot. Bonds3

About methyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate

methyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate (PubChem CID 162731918) has the molecular formula C12H9BrN2O4 and a molecular weight of 325.12 g/mol. Its IUPAC name is methyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate
PubChem CID162731918
Molecular FormulaC12H9BrN2O4
Molecular Weight325.12 g/mol
Exact Mass323.97
IUPAC Namemethyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate
SMILESCOC(=O)Cn1nc(C=O)c2cc(Br)ccc2c1=O
InChIInChI=1S/C12H9BrN2O4/c1-19-11(17)5-15-12(18)8-3-2-7(13)4-9(8)10(6-16)14-15/h2-4,6H,5H2,1H3
InChIKeyKYUQCMQJNBCWOX-UHFFFAOYSA-N
XLogP1.14
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate
CID 170368741
2-[7-bromo-4-oxo-3-(2-oxobutyl)phthalazin-1-yl]acetaldehyde
CID 170368674
ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate
CID 162732013
methyl 2-[4-(hydroxymethyl)-1-oxo-6-(trifluoromethyl)phthalazin-2-yl]acetate
CID 162731940
2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid
CID 162731983
methyl 2-(4-bromo-6-cyclopropyl-5-fluoro-1-oxophthalazin-2-yl)acetate
CID 169151489
methyl 2-(6-bromo-2-methyl-4-oxoquinolin-1-yl)acetate
CID 46397809
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-methoxy-3-methylcyclobutyl)acetamide
CID 166874409
2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide
CID 169151563
6-bromo-1-methylindazole-3-carbaldehyde
CID 83912445
methyl 2-(5-bromo-1-methylindazol-3-yl)acetate
CID 129278070
2-[6-bromo-4-(fluoromethyl)-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 162731842

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate?
The IUPAC name of methyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate (CID 162731918) is methyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate.
What is the SMILES notation for methyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate?
The canonical SMILES for methyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate is COC(=O)Cn1nc(C=O)c2cc(Br)ccc2c1=O.
What is the InChIKey of methyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate?
The InChIKey is KYUQCMQJNBCWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O4/c1-19-11(17)5-15-12(18)8-3-2-7(13)4-9(8)10(6-16)14-15/h2-4,6H,5H2,1H3.
What are the key properties of methyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate?
methyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate has a molecular weight of 325.12 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate is sourced from PubChem (CID 162731918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).