methyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate

C13H9ClO3 — CID 112616492

IUPACmethyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C13H9ClO3/c1-17-13(16)12(15)10-6-7-11(14)9-5-3-2-4-8(9)10/h2-7H,1H3
InChIKeyIPLRLZBIBMUWDQ-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.85
Rot. Bonds2

About methyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate

methyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate (PubChem CID 112616492) has the molecular formula C13H9ClO3 and a molecular weight of 248.67 g/mol. Its IUPAC name is methyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate
PubChem CID112616492
Molecular FormulaC13H9ClO3
Molecular Weight248.67 g/mol
Exact Mass248.02
IUPAC Namemethyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate
SMILESCOC(=O)C(=O)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C13H9ClO3/c1-17-13(16)12(15)10-6-7-11(14)9-5-3-2-4-8(9)10/h2-7H,1H3
InChIKeyIPLRLZBIBMUWDQ-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate?
The IUPAC name of methyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate (CID 112616492) is methyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate.
What is the SMILES notation for methyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate?
The canonical SMILES for methyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate is COC(=O)C(=O)c1ccc(Cl)c2ccccc12.
What is the InChIKey of methyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate?
The InChIKey is IPLRLZBIBMUWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClO3/c1-17-13(16)12(15)10-6-7-11(14)9-5-3-2-4-8(9)10/h2-7H,1H3.
What are the key properties of methyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate?
methyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate has a molecular weight of 248.67 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloronaphthalen-1-yl)-2-oxoacetate is sourced from PubChem (CID 112616492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).