methyl 3-(4-chlorophenyl)-2-diazo-3-oxopropanoate

C10H7ClN2O3 — CID 3722635

IUPACmethyl 3-(4-chlorophenyl)-2-diazo-3-oxopropanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClN2O3/c1-16-10(15)8(13-12)9(14)6-2-4-7(11)5-3-6/h2-5H,1H3
InChIKeySZRJQXSEDSNWCE-UHFFFAOYSA-N
MW238.63 g/mol
LogP1.37
Rot. Bonds3

About methyl 3-(4-chlorophenyl)-2-diazo-3-oxopropanoate

methyl 3-(4-chlorophenyl)-2-diazo-3-oxopropanoate (PubChem CID 3722635) has the molecular formula C10H7ClN2O3 and a molecular weight of 238.63 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)-2-diazo-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)-2-diazo-3-oxopropanoate
PubChem CID3722635
Molecular FormulaC10H7ClN2O3
Molecular Weight238.63 g/mol
Exact Mass238.01
IUPAC Namemethyl 3-(4-chlorophenyl)-2-diazo-3-oxopropanoate
SMILESCOC(=O)C(=[N+]=[N-])C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClN2O3/c1-16-10(15)8(13-12)9(14)6-2-4-7(11)5-3-6/h2-5H,1H3
InChIKeySZRJQXSEDSNWCE-UHFFFAOYSA-N
XLogP1.37
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 3-(4-chlorophenyl)-2-diazo-3-oxopropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorophenyl)-2-diazo-3-oxopropanoate?
The IUPAC name of methyl 3-(4-chlorophenyl)-2-diazo-3-oxopropanoate (CID 3722635) is methyl 3-(4-chlorophenyl)-2-diazo-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)-2-diazo-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-chlorophenyl)-2-diazo-3-oxopropanoate is COC(=O)C(=[N+]=[N-])C(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)-2-diazo-3-oxopropanoate?
The InChIKey is SZRJQXSEDSNWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O3/c1-16-10(15)8(13-12)9(14)6-2-4-7(11)5-3-6/h2-5H,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)-2-diazo-3-oxopropanoate?
methyl 3-(4-chlorophenyl)-2-diazo-3-oxopropanoate has a molecular weight of 238.63 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)-2-diazo-3-oxopropanoate is sourced from PubChem (CID 3722635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).