methyl 2-(4-chloro-3-nitrobenzoyl)benzoate

C15H10ClNO5 — CID 14994660

IUPACmethyl 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCOC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClNO5/c1-22-15(19)11-5-3-2-4-10(11)14(18)9-6-7-12(16)13(8-9)17(20)21/h2-8H,1H3
InChIKeyYHDJIHYJPQZDFP-UHFFFAOYSA-N
MW319.70 g/mol
LogP3.27
Rot. Bonds4

About methyl 2-(4-chloro-3-nitrobenzoyl)benzoate

methyl 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 14994660) has the molecular formula C15H10ClNO5 and a molecular weight of 319.70 g/mol. Its IUPAC name is methyl 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID14994660
Molecular FormulaC15H10ClNO5
Molecular Weight319.70 g/mol
Exact Mass319.02
IUPAC Namemethyl 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCOC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C15H10ClNO5/c1-22-15(19)11-5-3-2-4-10(11)14(18)9-6-7-12(16)13(8-9)17(20)21/h2-8H,1H3
InChIKeyYHDJIHYJPQZDFP-UHFFFAOYSA-N
XLogP3.27
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of methyl 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 14994660) is methyl 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for methyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for methyl 2-(4-chloro-3-nitrobenzoyl)benzoate is COC(=O)c1ccccc1C(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is YHDJIHYJPQZDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO5/c1-22-15(19)11-5-3-2-4-10(11)14(18)9-6-7-12(16)13(8-9)17(20)21/h2-8H,1H3.
What are the key properties of methyl 2-(4-chloro-3-nitrobenzoyl)benzoate?
methyl 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 319.70 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 14994660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).