ethyl 1-formyl-5,7-dimethylphthalazine-6-carboxylate

C14H14N2O3 — CID 88744792

IUPACethyl 1-formyl-5,7-dimethylphthalazine-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(C=O)nncc2c1C
InChIInChI=1S/C14H14N2O3/c1-4-19-14(18)13-8(2)5-10-11(9(13)3)6-15-16-12(10)7-17/h5-7H,4H2,1-3H3
InChIKeyIOODDQIQDANTOD-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.24
Rot. Bonds3

About ethyl 1-formyl-5,7-dimethylphthalazine-6-carboxylate

ethyl 1-formyl-5,7-dimethylphthalazine-6-carboxylate (PubChem CID 88744792) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is ethyl 1-formyl-5,7-dimethylphthalazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 1-formyl-5,7-dimethylphthalazine-6-carboxylate
PubChem CID88744792
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Nameethyl 1-formyl-5,7-dimethylphthalazine-6-carboxylate
SMILESCCOC(=O)c1c(C)cc2c(C=O)nncc2c1C
InChIInChI=1S/C14H14N2O3/c1-4-19-14(18)13-8(2)5-10-11(9(13)3)6-15-16-12(10)7-17/h5-7H,4H2,1-3H3
InChIKeyIOODDQIQDANTOD-UHFFFAOYSA-N
XLogP2.24
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.24
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

ethyl 4-formyl-2,6-dimethyl-3-propan-2-yloxybenzoate
CID 87118168
ethyl 4-formyl-2-methoxy-6-methylbenzoate
CID 171024646
ethyl 2,3,6-trimethylbenzoate
CID 13126297
ethyl 5-methylpyridazine-3-carboxylate
CID 150390069
ethyl 4-chloro-2-formylpyridine-3-carboxylate
CID 86683157
ethyl 2,4,6-trimethyl-3-sulfamoylbenzoate
CID 63839844
diethyl 3-iodopyridazine-4,5-dicarboxylate
CID 11405390
ethyl 5-formyl-3-methylpyridine-2-carboxylate
CID 145295306
diethyl phthalazine-6,7-dicarboxylate
CID 13115748
ethyl 5-aminopyridazine-3-carboxylate
CID 58897536
ethyl 2-bromo-6-formyl-4-methylbenzoate
CID 171010410
ethyl 1-(chloromethyl)-5,7-dimethyl-4-oxo-3H-phthalazine-6-carboxylate
CID 12667884

Frequently Asked Questions

What is the IUPAC name of ethyl 1-formyl-5,7-dimethylphthalazine-6-carboxylate?
The IUPAC name of ethyl 1-formyl-5,7-dimethylphthalazine-6-carboxylate (CID 88744792) is ethyl 1-formyl-5,7-dimethylphthalazine-6-carboxylate.
What is the SMILES notation for ethyl 1-formyl-5,7-dimethylphthalazine-6-carboxylate?
The canonical SMILES for ethyl 1-formyl-5,7-dimethylphthalazine-6-carboxylate is CCOC(=O)c1c(C)cc2c(C=O)nncc2c1C.
What is the InChIKey of ethyl 1-formyl-5,7-dimethylphthalazine-6-carboxylate?
The InChIKey is IOODDQIQDANTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-4-19-14(18)13-8(2)5-10-11(9(13)3)6-15-16-12(10)7-17/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 1-formyl-5,7-dimethylphthalazine-6-carboxylate?
ethyl 1-formyl-5,7-dimethylphthalazine-6-carboxylate has a molecular weight of 258.28 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-formyl-5,7-dimethylphthalazine-6-carboxylate is sourced from PubChem (CID 88744792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).