ethyl 3-(1-benzofuran-2-yl)-4-chloro-2-diazo-3-hydroxybutanoate

C14H13ClN2O4 — CID 101487903

IUPACethyl 3-(1-benzofuran-2-yl)-4-chloro-2-diazo-3-hydroxybutanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(O)(CCl)c1cc2ccccc2o1
InChIInChI=1S/C14H13ClN2O4/c1-2-20-13(18)12(17-16)14(19,8-15)11-7-9-5-3-4-6-10(9)21-11/h3-7,19H,2,8H2,1H3
InChIKeyUOPOVWYKPPKGHJ-UHFFFAOYSA-N
MW308.72 g/mol
LogP2.09
Rot. Bonds5

About ethyl 3-(1-benzofuran-2-yl)-4-chloro-2-diazo-3-hydroxybutanoate

ethyl 3-(1-benzofuran-2-yl)-4-chloro-2-diazo-3-hydroxybutanoate (PubChem CID 101487903) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is ethyl 3-(1-benzofuran-2-yl)-4-chloro-2-diazo-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 3-(1-benzofuran-2-yl)-4-chloro-2-diazo-3-hydroxybutanoate
PubChem CID101487903
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Nameethyl 3-(1-benzofuran-2-yl)-4-chloro-2-diazo-3-hydroxybutanoate
SMILESCCOC(=O)C(=[N+]=[N-])C(O)(CCl)c1cc2ccccc2o1
InChIInChI=1S/C14H13ClN2O4/c1-2-20-13(18)12(17-16)14(19,8-15)11-7-9-5-3-4-6-10(9)21-11/h3-7,19H,2,8H2,1H3
InChIKeyUOPOVWYKPPKGHJ-UHFFFAOYSA-N
XLogP2.09
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 ethyl 3-(1-benzofuran-2-yl)-4-chloro-2-diazo-3-hydroxybutanoate?
The IUPAC name of ethyl 3-(1-benzofuran-2-yl)-4-chloro-2-diazo-3-hydroxybutanoate (CID 101487903) is ethyl 3-(1-benzofuran-2-yl)-4-chloro-2-diazo-3-hydroxybutanoate.
What is the SMILES notation for ethyl 3-(1-benzofuran-2-yl)-4-chloro-2-diazo-3-hydroxybutanoate?
The canonical SMILES for ethyl 3-(1-benzofuran-2-yl)-4-chloro-2-diazo-3-hydroxybutanoate is CCOC(=O)C(=[N+]=[N-])C(O)(CCl)c1cc2ccccc2o1.
What is the InChIKey of ethyl 3-(1-benzofuran-2-yl)-4-chloro-2-diazo-3-hydroxybutanoate?
The InChIKey is UOPOVWYKPPKGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-2-20-13(18)12(17-16)14(19,8-15)11-7-9-5-3-4-6-10(9)21-11/h3-7,19H,2,8H2,1H3.
What are the key properties of ethyl 3-(1-benzofuran-2-yl)-4-chloro-2-diazo-3-hydroxybutanoate?
ethyl 3-(1-benzofuran-2-yl)-4-chloro-2-diazo-3-hydroxybutanoate has a molecular weight of 308.72 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-benzofuran-2-yl)-4-chloro-2-diazo-3-hydroxybutanoate is sourced from PubChem (CID 101487903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).