propan-2-yl 2-(4-chlorophenyl)-2-diazoacetate

C11H11ClN2O2 — CID 155670987

IUPACpropan-2-yl 2-(4-chlorophenyl)-2-diazoacetate
SMILESCC(C)OC(=O)C(=[N+]=[N-])c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2O2/c1-7(2)16-11(15)10(14-13)8-3-5-9(12)6-4-8/h3-7H,1-2H3
InChIKeyKKABCDQZVUGQET-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.31
Rot. Bonds3

About propan-2-yl 2-(4-chlorophenyl)-2-diazoacetate

propan-2-yl 2-(4-chlorophenyl)-2-diazoacetate (PubChem CID 155670987) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is propan-2-yl 2-(4-chlorophenyl)-2-diazoacetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4-chlorophenyl)-2-diazoacetate
PubChem CID155670987
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Namepropan-2-yl 2-(4-chlorophenyl)-2-diazoacetate
SMILESCC(C)OC(=O)C(=[N+]=[N-])c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2O2/c1-7(2)16-11(15)10(14-13)8-3-5-9(12)6-4-8/h3-7H,1-2H3
InChIKeyKKABCDQZVUGQET-UHFFFAOYSA-N
XLogP2.31
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 propan-2-yl 2-(4-chlorophenyl)-2-diazoacetate?
The IUPAC name of propan-2-yl 2-(4-chlorophenyl)-2-diazoacetate (CID 155670987) is propan-2-yl 2-(4-chlorophenyl)-2-diazoacetate.
What is the SMILES notation for propan-2-yl 2-(4-chlorophenyl)-2-diazoacetate?
The canonical SMILES for propan-2-yl 2-(4-chlorophenyl)-2-diazoacetate is CC(C)OC(=O)C(=[N+]=[N-])c1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl 2-(4-chlorophenyl)-2-diazoacetate?
The InChIKey is KKABCDQZVUGQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c1-7(2)16-11(15)10(14-13)8-3-5-9(12)6-4-8/h3-7H,1-2H3.
What are the key properties of propan-2-yl 2-(4-chlorophenyl)-2-diazoacetate?
propan-2-yl 2-(4-chlorophenyl)-2-diazoacetate has a molecular weight of 238.67 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4-chlorophenyl)-2-diazoacetate is sourced from PubChem (CID 155670987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).