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

C13H9ClN2O5 — CID 69420575

IUPACmethyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C13H9ClN2O5/c1-20-13(17)10-6-8(14)2-4-11(10)21-12-5-3-9(7-15-12)16(18)19/h2-7H,1H3
InChIKeyPEYRCCLNCQVTFU-UHFFFAOYSA-N
MW308.68 g/mol
LogP3.22
Rot. Bonds4

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

methyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate (PubChem CID 69420575) has the molecular formula C13H9ClN2O5 and a molecular weight of 308.68 g/mol. Its IUPAC name is methyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate
PubChem CID69420575
Molecular FormulaC13H9ClN2O5
Molecular Weight308.68 g/mol
Exact Mass308.02
IUPAC Namemethyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C13H9ClN2O5/c1-20-13(17)10-6-8(14)2-4-11(10)21-12-5-3-9(7-15-12)16(18)19/h2-7H,1H3
InChIKeyPEYRCCLNCQVTFU-UHFFFAOYSA-N
XLogP3.22
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 53.22
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

2-(4-chloro-2-methylphenoxy)-5-nitropyridine
CID 2800136
methyl 5-chloro-2-[[6-(4-chloro-2-methoxycarbonylphenoxy)-5-nitro-2-pyridinyl]oxy]benzoate
CID 2741452
methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate
CID 28587997
(5-nitro-2-pyridinyl) N-(4-chloro-2-methoxyphenyl)carbamate
CID 5072040
1-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethanone
CID 86796225
methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681746
2-[(3-bromo-5-nitro-2-pyridinyl)oxy]-5-chlorobenzoic acid
CID 79531145
5-chloro-2-(2-methyl-5-nitrophenoxy)pyridine
CID 66233897
methyl 3-methoxy-2-[2-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate
CID 54065265
methyl 5-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoate
CID 1214892
2-(2,5-difluorophenoxy)-5-nitropyridine
CID 118138295
methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate?
The IUPAC name of methyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate (CID 69420575) is methyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate?
The canonical SMILES for methyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate is COC(=O)c1cc(Cl)ccc1Oc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of methyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate?
The InChIKey is PEYRCCLNCQVTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O5/c1-20-13(17)10-6-8(14)2-4-11(10)21-12-5-3-9(7-15-12)16(18)19/h2-7H,1H3.
What are the key properties of methyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate?
methyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate has a molecular weight of 308.68 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate is sourced from PubChem (CID 69420575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).