methyl 4-chlorophthalazine-1-carboxylate

C10H7ClN2O2 — CID 131389157

IUPACmethyl 4-chlorophthalazine-1-carboxylate
SMILESCOC(=O)c1nnc(Cl)c2ccccc12
InChIInChI=1S/C10H7ClN2O2/c1-15-10(14)8-6-4-2-3-5-7(6)9(11)13-12-8/h2-5H,1H3
InChIKeyYTKMPBYDQBIBAA-UHFFFAOYSA-N
MW222.63 g/mol
LogP2.07
Rot. Bonds1

About methyl 4-chlorophthalazine-1-carboxylate

methyl 4-chlorophthalazine-1-carboxylate (PubChem CID 131389157) has the molecular formula C10H7ClN2O2 and a molecular weight of 222.63 g/mol. Its IUPAC name is methyl 4-chlorophthalazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-chlorophthalazine-1-carboxylate
PubChem CID131389157
Molecular FormulaC10H7ClN2O2
Molecular Weight222.63 g/mol
Exact Mass222.02
IUPAC Namemethyl 4-chlorophthalazine-1-carboxylate
SMILESCOC(=O)c1nnc(Cl)c2ccccc12
InChIInChI=1S/C10H7ClN2O2/c1-15-10(14)8-6-4-2-3-5-7(6)9(11)13-12-8/h2-5H,1H3
InChIKeyYTKMPBYDQBIBAA-UHFFFAOYSA-N
XLogP2.07
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.63
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-chlorocinnoline-3-carboxylate
CID 20187472
4-Chlorophthalazine-1-carboxylic acid
CID 748355
Methyl 4-[3-(trifluoromethyl)phenyl]phthalazine-1-carboxylate
CID 102221736
Dimethyl phthalazine-1,4-dicarboxylate
CID 15566087
Ethyl cinnoline-3-carboxylate
CID 12422073
Ethyl 7-chlorocinnoline-3-carboxylate
CID 21432709
Ethyl 6-chlorocinnoline-3-carboxylate
CID 21432730
Ethyl-6-chloro-5-iso-butylpyridazine-3-carboxylate
CID 86628654
(Methoxycarbonyl)cinnoline
CID 116988000
Methyl 4-chloro-8-fluorocinnoline-3-carboxylate
CID 58974855
Methyl 4-chloro-6-(2,6-difluorophenyl)pyridazine-3-carboxylate
CID 150500378
Methyl 4-chloro-6-(2-chloro-6-fluorophenyl)pyridazine-3-carboxylate
CID 152084137

Frequently Asked Questions

What is the IUPAC name of methyl 4-chlorophthalazine-1-carboxylate?
The IUPAC name of methyl 4-chlorophthalazine-1-carboxylate (CID 131389157) is methyl 4-chlorophthalazine-1-carboxylate.
What is the SMILES notation for methyl 4-chlorophthalazine-1-carboxylate?
The canonical SMILES for methyl 4-chlorophthalazine-1-carboxylate is COC(=O)c1nnc(Cl)c2ccccc12.
What is the InChIKey of methyl 4-chlorophthalazine-1-carboxylate?
The InChIKey is YTKMPBYDQBIBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O2/c1-15-10(14)8-6-4-2-3-5-7(6)9(11)13-12-8/h2-5H,1H3.
What are the key properties of methyl 4-chlorophthalazine-1-carboxylate?
methyl 4-chlorophthalazine-1-carboxylate has a molecular weight of 222.63 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chlorophthalazine-1-carboxylate is sourced from PubChem (CID 131389157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).