methyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate

C15H12ClNO5 — CID 91681745

IUPACmethyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl
InChIInChI=1S/C15H12ClNO5/c1-21-15(18)12-8-11(17(19)20)6-7-14(12)22-9-10-4-2-3-5-13(10)16/h2-8H,9H2,1H3
InChIKeyOIUPIYJBUYHKTJ-UHFFFAOYSA-N
MW321.72 g/mol
LogP3.61
Rot. Bonds5

About methyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate

methyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate (PubChem CID 91681745) has the molecular formula C15H12ClNO5 and a molecular weight of 321.72 g/mol. Its IUPAC name is methyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate
PubChem CID91681745
Molecular FormulaC15H12ClNO5
Molecular Weight321.72 g/mol
Exact Mass321.04
IUPAC Namemethyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl
InChIInChI=1S/C15H12ClNO5/c1-21-15(18)12-8-11(17(19)20)6-7-14(12)22-9-10-4-2-3-5-13(10)16/h2-8H,9H2,1H3
InChIKeyOIUPIYJBUYHKTJ-UHFFFAOYSA-N
XLogP3.61
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.72
LogP ≤ 53.61
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-[(2-chlorophenyl)methoxy]-5-nitrobenzoate?
The IUPAC name of methyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate (CID 91681745) is methyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate?
The canonical SMILES for methyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1OCc1ccccc1Cl.
What is the InChIKey of methyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate?
The InChIKey is OIUPIYJBUYHKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5/c1-21-15(18)12-8-11(17(19)20)6-7-14(12)22-9-10-4-2-3-5-13(10)16/h2-8H,9H2,1H3.
What are the key properties of methyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate?
methyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate has a molecular weight of 321.72 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chlorophenyl)methoxy]-5-nitrobenzoate is sourced from PubChem (CID 91681745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).