methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate

C17H12ClNO6 — CID 70432748

IUPACmethyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate
SMILESCOC(=O)c1cccc(C(=O)CC(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C17H12ClNO6/c1-25-17(22)12-7-4-6-11(16(12)19(23)24)15(21)9-14(20)10-5-2-3-8-13(10)18/h2-8H,9H2,1H3
InChIKeyRVJRVDBFPFJPJK-UHFFFAOYSA-N
MW361.74 g/mol
LogP3.49
Rot. Bonds6

About methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate

methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate (PubChem CID 70432748) has the molecular formula C17H12ClNO6 and a molecular weight of 361.74 g/mol. Its IUPAC name is methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate
PubChem CID70432748
Molecular FormulaC17H12ClNO6
Molecular Weight361.74 g/mol
Exact Mass361.04
IUPAC Namemethyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate
SMILESCOC(=O)c1cccc(C(=O)CC(=O)c2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C17H12ClNO6/c1-25-17(22)12-7-4-6-11(16(12)19(23)24)15(21)9-14(20)10-5-2-3-8-13(10)18/h2-8H,9H2,1H3
InChIKeyRVJRVDBFPFJPJK-UHFFFAOYSA-N
XLogP3.49
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.74
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate?
The IUPAC name of methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate (CID 70432748) is methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate.
What is the SMILES notation for methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate?
The canonical SMILES for methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate is COC(=O)c1cccc(C(=O)CC(=O)c2ccccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate?
The InChIKey is RVJRVDBFPFJPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO6/c1-25-17(22)12-7-4-6-11(16(12)19(23)24)15(21)9-14(20)10-5-2-3-8-13(10)18/h2-8H,9H2,1H3.
What are the key properties of methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate?
methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate has a molecular weight of 361.74 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate is sourced from PubChem (CID 70432748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).