dimethyl (2R)-3-diazo-2-hydroxy-2-naphthalen-2-ylbutanedioate

C16H14N2O5 — CID 164684734

IUPACdimethyl (2R)-3-diazo-2-hydroxy-2-naphthalen-2-ylbutanedioate
SMILESCOC(=O)C(=[N+]=[N-])[C@@](O)(C(=O)OC)c1ccc2ccccc2c1
InChIInChI=1S/C16H14N2O5/c1-22-14(19)13(18-17)16(21,15(20)23-2)12-8-7-10-5-3-4-6-11(10)9-12/h3-9,21H,1-2H3/t16-/m1/s1
InChIKeyNBDYJMHGUKMWTL-MRXNPFEDSA-N
MW314.30 g/mol
LogP1.04
Rot. Bonds4

About dimethyl (2R)-3-diazo-2-hydroxy-2-naphthalen-2-ylbutanedioate

dimethyl (2R)-3-diazo-2-hydroxy-2-naphthalen-2-ylbutanedioate (PubChem CID 164684734) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is dimethyl (2R)-3-diazo-2-hydroxy-2-naphthalen-2-ylbutanedioate.

Molecular Properties

Compound Namedimethyl (2R)-3-diazo-2-hydroxy-2-naphthalen-2-ylbutanedioate
PubChem CID164684734
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Namedimethyl (2R)-3-diazo-2-hydroxy-2-naphthalen-2-ylbutanedioate
SMILESCOC(=O)C(=[N+]=[N-])[C@@](O)(C(=O)OC)c1ccc2ccccc2c1
InChIInChI=1S/C16H14N2O5/c1-22-14(19)13(18-17)16(21,15(20)23-2)12-8-7-10-5-3-4-6-11(10)9-12/h3-9,21H,1-2H3/t16-/m1/s1
InChIKeyNBDYJMHGUKMWTL-MRXNPFEDSA-N
XLogP1.04
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.04
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (2R)-3-diazo-2-hydroxy-2-naphthalen-2-ylbutanedioate?
The IUPAC name of dimethyl (2R)-3-diazo-2-hydroxy-2-naphthalen-2-ylbutanedioate (CID 164684734) is dimethyl (2R)-3-diazo-2-hydroxy-2-naphthalen-2-ylbutanedioate.
What is the SMILES notation for dimethyl (2R)-3-diazo-2-hydroxy-2-naphthalen-2-ylbutanedioate?
The canonical SMILES for dimethyl (2R)-3-diazo-2-hydroxy-2-naphthalen-2-ylbutanedioate is COC(=O)C(=[N+]=[N-])[C@@](O)(C(=O)OC)c1ccc2ccccc2c1.
What is the InChIKey of dimethyl (2R)-3-diazo-2-hydroxy-2-naphthalen-2-ylbutanedioate?
The InChIKey is NBDYJMHGUKMWTL-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-22-14(19)13(18-17)16(21,15(20)23-2)12-8-7-10-5-3-4-6-11(10)9-12/h3-9,21H,1-2H3/t16-/m1/s1.
What are the key properties of dimethyl (2R)-3-diazo-2-hydroxy-2-naphthalen-2-ylbutanedioate?
dimethyl (2R)-3-diazo-2-hydroxy-2-naphthalen-2-ylbutanedioate has a molecular weight of 314.30 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R)-3-diazo-2-hydroxy-2-naphthalen-2-ylbutanedioate is sourced from PubChem (CID 164684734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).