methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate

C15H12N2O7 — CID 2325346

IUPACmethyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1Oc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O7/c1-9-5-3-6-10(15(18)23-2)13(9)24-14-11(16(19)20)7-4-8-12(14)17(21)22/h3-8H,1-2H3
InChIKeyTXBPEUXTHJGNRQ-UHFFFAOYSA-N
MW332.27 g/mol
LogP3.39
Rot. Bonds5

About methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate

methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate (PubChem CID 2325346) has the molecular formula C15H12N2O7 and a molecular weight of 332.27 g/mol. Its IUPAC name is methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate
PubChem CID2325346
Molecular FormulaC15H12N2O7
Molecular Weight332.27 g/mol
Exact Mass332.06
IUPAC Namemethyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate
SMILESCOC(=O)c1cccc(C)c1Oc1c([N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C15H12N2O7/c1-9-5-3-6-10(15(18)23-2)13(9)24-14-11(16(19)20)7-4-8-12(14)17(21)22/h3-8H,1-2H3
InChIKeyTXBPEUXTHJGNRQ-UHFFFAOYSA-N
XLogP3.39
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.27
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-nitro-2-(2-oxopropoxy)benzoate
CID 67071913
2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate
CID 143994385
methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate
CID 58222805
methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate
CID 52700388
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
methyl 3-methyl-5-nitroisoquinoline-1-carboxylate
CID 82572089
2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid
CID 115930683
methyl 7-nitro-1-benzofuran-3-carboxylate
CID 119022533
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate?
The IUPAC name of methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate (CID 2325346) is methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate.
What is the SMILES notation for methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate?
The canonical SMILES for methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate is COC(=O)c1cccc(C)c1Oc1c([N+](=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate?
The InChIKey is TXBPEUXTHJGNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O7/c1-9-5-3-6-10(15(18)23-2)13(9)24-14-11(16(19)20)7-4-8-12(14)17(21)22/h3-8H,1-2H3.
What are the key properties of methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate?
methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate has a molecular weight of 332.27 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,6-dinitrophenoxy)-3-methylbenzoate is sourced from PubChem (CID 2325346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).