methyl 3-(4-methyl-2-nitrophenoxy)benzoate

C15H13NO5 — CID 133413619

IUPACmethyl 3-(4-methyl-2-nitrophenoxy)benzoate
SMILESCOC(=O)c1cccc(Oc2ccc(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13NO5/c1-10-6-7-14(13(8-10)16(18)19)21-12-5-3-4-11(9-12)15(17)20-2/h3-9H,1-2H3
InChIKeyOFPRKXTZAGLSPO-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.48
Rot. Bonds4

About methyl 3-(4-methyl-2-nitrophenoxy)benzoate

methyl 3-(4-methyl-2-nitrophenoxy)benzoate (PubChem CID 133413619) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is methyl 3-(4-methyl-2-nitrophenoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-methyl-2-nitrophenoxy)benzoate
PubChem CID133413619
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Namemethyl 3-(4-methyl-2-nitrophenoxy)benzoate
SMILESCOC(=O)c1cccc(Oc2ccc(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13NO5/c1-10-6-7-14(13(8-10)16(18)19)21-12-5-3-4-11(9-12)15(17)20-2/h3-9H,1-2H3
InChIKeyOFPRKXTZAGLSPO-UHFFFAOYSA-N
XLogP3.48
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.48
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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Related Compounds

methyl 3-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 7963220
3-(4-methyl-2-nitrophenoxy)aniline
CID 54908905
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
4-(3-acetylphenoxy)-5-nitrobenzene-1,2-dicarbonitrile
CID 4606659
methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate
CID 66277880
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348
1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanone
CID 9112145
methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate
CID 11060294
methyl 4-(4-methylsulfonyl-2-nitrophenoxy)benzoate
CID 9280990
methyl 2-(4-bromo-2-nitrophenoxy)-5-methylbenzoate
CID 160555576
1-(4-fluorophenoxy)-4-methyl-2-nitrobenzene
CID 133413588
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanone
CID 9213139

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methyl-2-nitrophenoxy)benzoate?
The IUPAC name of methyl 3-(4-methyl-2-nitrophenoxy)benzoate (CID 133413619) is methyl 3-(4-methyl-2-nitrophenoxy)benzoate.
What is the SMILES notation for methyl 3-(4-methyl-2-nitrophenoxy)benzoate?
The canonical SMILES for methyl 3-(4-methyl-2-nitrophenoxy)benzoate is COC(=O)c1cccc(Oc2ccc(C)cc2[N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(4-methyl-2-nitrophenoxy)benzoate?
The InChIKey is OFPRKXTZAGLSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c1-10-6-7-14(13(8-10)16(18)19)21-12-5-3-4-11(9-12)15(17)20-2/h3-9H,1-2H3.
What are the key properties of methyl 3-(4-methyl-2-nitrophenoxy)benzoate?
methyl 3-(4-methyl-2-nitrophenoxy)benzoate has a molecular weight of 287.27 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methyl-2-nitrophenoxy)benzoate is sourced from PubChem (CID 133413619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).