dimethyl (2S)-2-chloroazirine-2,3-dicarboxylate

C6H6ClNO4 — CID 5324927

IUPACdimethyl (2S)-2-chloroazirine-2,3-dicarboxylate
SMILESCOC(=O)C1=N[C@@]1(Cl)C(=O)OC
InChIInChI=1S/C6H6ClNO4/c1-11-4(9)3-6(7,8-3)5(10)12-2/h1-2H3/t6-/m1/s1
InChIKeyGGGVSPODYBGQGG-ZCFIWIBFSA-N
MW191.57 g/mol
LogP-0.28
Rot. Bonds2

About dimethyl (2S)-2-chloroazirine-2,3-dicarboxylate

dimethyl (2S)-2-chloroazirine-2,3-dicarboxylate (PubChem CID 5324927) has the molecular formula C6H6ClNO4 and a molecular weight of 191.57 g/mol. Its IUPAC name is dimethyl (2S)-2-chloroazirine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S)-2-chloroazirine-2,3-dicarboxylate
PubChem CID5324927
Molecular FormulaC6H6ClNO4
Molecular Weight191.57 g/mol
Exact Mass191.00
IUPAC Namedimethyl (2S)-2-chloroazirine-2,3-dicarboxylate
SMILESCOC(=O)C1=N[C@@]1(Cl)C(=O)OC
InChIInChI=1S/C6H6ClNO4/c1-11-4(9)3-6(7,8-3)5(10)12-2/h1-2H3/t6-/m1/s1
InChIKeyGGGVSPODYBGQGG-ZCFIWIBFSA-N
XLogP-0.28
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.57
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (2S)-2-chloroazirine-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-bromo-2-chloropyridine-4-carboxylate
CID 26966728
methyl 1,2,3-tris(trimethylsilyl)cycloprop-2-ene-1-carboxylate
CID 15932823
methyl 4-chloro-6-methyl-1,3,5-triazine-2-carboxylate
CID 118989948
tetramethyl tetracyclo[6.4.0.04,12.05,9]dodec-10-ene-9,10,11,12-tetracarboxylate
CID 14786939
methyl 3-chloro-5-methyl-3-propan-2-ylpyrazole-4-carboxylate
CID 70427421
methyl 2,3,4,5,6-pentachlorobenzoate
CID 12827694
dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate
CID 14088399
methyl 3-fluorodiazirine-3-carboxylate
CID 101357816
dimethyl (1R,5R,6S)-5-(2-methoxycarbonylhydrazinyl)-3,4-diazatricyclo[4.4.1.01,6]undeca-2,7,9-triene-2,5-dicarboxylate
CID 22213771
methyl 5-bromo-3-chloro-4-methylpyridine-2-carboxylate
CID 67975081
methyl 4-chloro-2,6-dimethylpyrimidine-5-carboxylate
CID 115022124
dimethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404197

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-chloroazirine-2,3-dicarboxylate?
The IUPAC name of dimethyl (2S)-2-chloroazirine-2,3-dicarboxylate (CID 5324927) is dimethyl (2S)-2-chloroazirine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S)-2-chloroazirine-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2S)-2-chloroazirine-2,3-dicarboxylate is COC(=O)C1=N[C@@]1(Cl)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-chloroazirine-2,3-dicarboxylate?
The InChIKey is GGGVSPODYBGQGG-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H6ClNO4/c1-11-4(9)3-6(7,8-3)5(10)12-2/h1-2H3/t6-/m1/s1.
What are the key properties of dimethyl (2S)-2-chloroazirine-2,3-dicarboxylate?
dimethyl (2S)-2-chloroazirine-2,3-dicarboxylate has a molecular weight of 191.57 g/mol, XLogP of -0.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-chloroazirine-2,3-dicarboxylate is sourced from PubChem (CID 5324927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).