methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate

C14H12N2O5 — CID 66277880

IUPACmethyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ncc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O5/c1-9-7-12(16(18)19)13(15-8-9)21-11-5-3-10(4-6-11)14(17)20-2/h3-8H,1-2H3
InChIKeySMTVJRLWPUUKGI-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.88
Rot. Bonds4

About methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate

methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate (PubChem CID 66277880) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate
PubChem CID66277880
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Namemethyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ncc(C)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O5/c1-9-7-12(16(18)19)13(15-8-9)21-11-5-3-10(4-6-11)14(17)20-2/h3-8H,1-2H3
InChIKeySMTVJRLWPUUKGI-UHFFFAOYSA-N
XLogP2.88
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-methyl-3-nitro-2-phenoxypyridine
CID 143610713
methyl 4-(3-methyl-4-nitrophenoxy)benzoate
CID 60980580
methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]-3-prop-2-ynoxybenzoate
CID 167495740
methyl 4-(3-chloro-4-nitrophenoxy)benzoate
CID 174330621
2-fluoro-N-[5-[(5-methyl-3-nitro-2-pyridinyl)oxy]-2-pyridinyl]prop-2-enamide
CID 167495886
methyl 6-methoxy-5-nitropyridine-3-carboxylate
CID 2746880
methyl 3-(4-methyl-2-nitrophenoxy)benzoate
CID 133413619
methyl 4-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483452
methyl 4-methoxy-3-(4-methoxycarbonyl-2-nitrophenoxy)-5-(4-methoxycarbonylphenoxy)benzoate
CID 11060294
methyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate
CID 23483400
2-[(5-bromo-3-pyridinyl)oxy]-5-methyl-3-nitropyridine
CID 66279586
2-methyl-3-[(5-methyl-3-nitro-2-pyridinyl)oxy]phenol
CID 66280066

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate?
The IUPAC name of methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate (CID 66277880) is methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate.
What is the SMILES notation for methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate?
The canonical SMILES for methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate is COC(=O)c1ccc(Oc2ncc(C)cc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate?
The InChIKey is SMTVJRLWPUUKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c1-9-7-12(16(18)19)13(15-8-9)21-11-5-3-10(4-6-11)14(17)20-2/h3-8H,1-2H3.
What are the key properties of methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate?
methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate has a molecular weight of 288.26 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate is sourced from PubChem (CID 66277880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).