ethyl 1-(chloromethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate

C14H15ClN2O3 — CID 12667884

IUPACethyl 1-(chloromethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(CCl)n[nH]c(=O)c2c1C
InChIInChI=1S/C14H15ClN2O3/c1-4-20-14(19)11-7(2)5-9-10(6-15)16-17-13(18)12(9)8(11)3/h5H,4,6H2,1-3H3,(H,17,18)
InChIKeyBDXVZIPXTHSXKP-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.46
Rot. Bonds3

About ethyl 1-(chloromethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate

ethyl 1-(chloromethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate (PubChem CID 12667884) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is ethyl 1-(chloromethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-(chloromethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate
PubChem CID12667884
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Nameethyl 1-(chloromethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(CCl)n[nH]c(=O)c2c1C
InChIInChI=1S/C14H15ClN2O3/c1-4-20-14(19)11-7(2)5-9-10(6-15)16-17-13(18)12(9)8(11)3/h5H,4,6H2,1-3H3,(H,17,18)
InChIKeyBDXVZIPXTHSXKP-UHFFFAOYSA-N
XLogP2.46
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5,7-dimethyl-4-oxo-1-(propanoyloxymethyl)-3H-phthalazine-6-carboxylate
CID 13061672
diethyl 5,7-dimethyl-3-(4-methylphenyl)-4-oxophthalazine-1,6-dicarboxylate
CID 12797359
ethyl 4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carboxylate
CID 2385893
ethyl 2,6,8-trimethyl-1-oxoisoquinoline-7-carboxylate
CID 10978168
4-O-ethyl 5-O-methyl 3-methyl-6-oxo-1H-pyridazine-4,5-dicarboxylate
CID 10657654
ethyl 2,3,6-trimethylbenzoate
CID 13126297
ethyl 1-formyl-5,7-dimethylphthalazine-6-carboxylate
CID 88744792
ethyl 6-[chloro(difluoro)methyl]-2,4-dimethylpyridine-3-carboxylate
CID 165455745
ethyl 2,4,6-trimethyl-3-sulfamoylbenzoate
CID 63839844
ethyl 3-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-1,5,7-trimethyl-4-oxophthalazine-6-carboxylate
CID 15075898
ethyl 2-(chloromethyl)-4-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 133104291
ethyl 3-(difluoromethyl)-6-oxo-1H-pyridazine-5-carboxylate
CID 135201369

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(chloromethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate?
The IUPAC name of ethyl 1-(chloromethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate (CID 12667884) is ethyl 1-(chloromethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate.
What is the SMILES notation for ethyl 1-(chloromethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate?
The canonical SMILES for ethyl 1-(chloromethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate is CCOC(=O)c1c(C)cc2c(CCl)n[nH]c(=O)c2c1C.
What is the InChIKey of ethyl 1-(chloromethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate?
The InChIKey is BDXVZIPXTHSXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-4-20-14(19)11-7(2)5-9-10(6-15)16-17-13(18)12(9)8(11)3/h5H,4,6H2,1-3H3,(H,17,18).
What are the key properties of ethyl 1-(chloromethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate?
ethyl 1-(chloromethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate has a molecular weight of 294.74 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(chloromethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate is sourced from PubChem (CID 12667884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).