dimethyl (2R)-2-(4-chlorophenyl)-3-diazo-2-hydroxybutanedioate

C12H11ClN2O5 — CID 164683903

IUPACdimethyl (2R)-2-(4-chlorophenyl)-3-diazo-2-hydroxybutanedioate
SMILESCOC(=O)C(=[N+]=[N-])[C@@](O)(C(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O5/c1-19-10(16)9(15-14)12(18,11(17)20-2)7-3-5-8(13)6-4-7/h3-6,18H,1-2H3/t12-/m1/s1
InChIKeyDILRURQXZWWNGB-GFCCVEGCSA-N
MW298.68 g/mol
LogP0.54
Rot. Bonds4

About dimethyl (2R)-2-(4-chlorophenyl)-3-diazo-2-hydroxybutanedioate

dimethyl (2R)-2-(4-chlorophenyl)-3-diazo-2-hydroxybutanedioate (PubChem CID 164683903) has the molecular formula C12H11ClN2O5 and a molecular weight of 298.68 g/mol. Its IUPAC name is dimethyl (2R)-2-(4-chlorophenyl)-3-diazo-2-hydroxybutanedioate.

Molecular Properties

Compound Namedimethyl (2R)-2-(4-chlorophenyl)-3-diazo-2-hydroxybutanedioate
PubChem CID164683903
Molecular FormulaC12H11ClN2O5
Molecular Weight298.68 g/mol
Exact Mass298.04
IUPAC Namedimethyl (2R)-2-(4-chlorophenyl)-3-diazo-2-hydroxybutanedioate
SMILESCOC(=O)C(=[N+]=[N-])[C@@](O)(C(=O)OC)c1ccc(Cl)cc1
InChIInChI=1S/C12H11ClN2O5/c1-19-10(16)9(15-14)12(18,11(17)20-2)7-3-5-8(13)6-4-7/h3-6,18H,1-2H3/t12-/m1/s1
InChIKeyDILRURQXZWWNGB-GFCCVEGCSA-N
XLogP0.54
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2R)-3-diazo-2-hydroxy-2-thiophen-2-ylbutanedioate
CID 164683814
ethyl 3,3-bis(4-chlorophenyl)-2-diazo-3-hydroxypropanoate
CID 122366224
methyl (2S)-2-bromo-2-(4-chlorophenyl)propanoate
CID 97034672
methyl 2-chloro-2-(4-chlorophenyl)propanoate
CID 19781425
dimethyl 2-[4-(dimethylamino)phenyl]-2-hydroxypropanedioate
CID 2750049
methyl 3-[(4-chlorophenyl)methoxy]-2,2-dimethylpropanoate
CID 79622106
methyl (2S)-2-(4-chlorophenyl)-2-cyano-2-fluoroacetate
CID 135055714
methyl 2-amino-2-(4-chlorophenyl)-3-fluoropropanoate
CID 105490299
methyl 2-[[2-(4-chlorophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142659
dimethyl 2-[(4-chlorophenoxy)methyl]-2-methylpropanedioate
CID 66921686
methyl 2-azido-3-(4-chlorophenyl)-3-methylbutanoate
CID 90993851
methyl 3-[(4-chlorophenyl)methoxy]-2-hydroxy-2-methylpropanoate
CID 65127216

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-2-(4-chlorophenyl)-3-diazo-2-hydroxybutanedioate?
The IUPAC name of dimethyl (2R)-2-(4-chlorophenyl)-3-diazo-2-hydroxybutanedioate (CID 164683903) is dimethyl (2R)-2-(4-chlorophenyl)-3-diazo-2-hydroxybutanedioate.
What is the SMILES notation for dimethyl (2R)-2-(4-chlorophenyl)-3-diazo-2-hydroxybutanedioate?
The canonical SMILES for dimethyl (2R)-2-(4-chlorophenyl)-3-diazo-2-hydroxybutanedioate is COC(=O)C(=[N+]=[N-])[C@@](O)(C(=O)OC)c1ccc(Cl)cc1.
What is the InChIKey of dimethyl (2R)-2-(4-chlorophenyl)-3-diazo-2-hydroxybutanedioate?
The InChIKey is DILRURQXZWWNGB-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H11ClN2O5/c1-19-10(16)9(15-14)12(18,11(17)20-2)7-3-5-8(13)6-4-7/h3-6,18H,1-2H3/t12-/m1/s1.
What are the key properties of dimethyl (2R)-2-(4-chlorophenyl)-3-diazo-2-hydroxybutanedioate?
dimethyl (2R)-2-(4-chlorophenyl)-3-diazo-2-hydroxybutanedioate has a molecular weight of 298.68 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-2-(4-chlorophenyl)-3-diazo-2-hydroxybutanedioate is sourced from PubChem (CID 164683903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).