ethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate

C15H13ClN2O5 — CID 70984993

IUPACethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c(Cl)c1
InChIInChI=1S/C15H13ClN2O5/c1-2-22-15(19)8-10-3-5-13(12(16)7-10)23-14-6-4-11(9-17-14)18(20)21/h3-7,9H,2,8H2,1H3
InChIKeyWKEHDBMDHFXSIL-UHFFFAOYSA-N
MW336.73 g/mol
LogP3.54
Rot. Bonds6

About ethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate

ethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate (PubChem CID 70984993) has the molecular formula C15H13ClN2O5 and a molecular weight of 336.73 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate
PubChem CID70984993
Molecular FormulaC15H13ClN2O5
Molecular Weight336.73 g/mol
Exact Mass336.05
IUPAC Nameethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c(Cl)c1
InChIInChI=1S/C15H13ClN2O5/c1-2-22-15(19)8-10-3-5-13(12(16)7-10)23-14-6-4-11(9-17-14)18(20)21/h3-7,9H,2,8H2,1H3
InChIKeyWKEHDBMDHFXSIL-UHFFFAOYSA-N
XLogP3.54
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 53.54
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

1-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]ethanone
CID 86796225
ethyl 2-[3-chloro-4-(4-nitrophenyl)sulfanylphenyl]acetate
CID 70984981
2-(4-chloro-2-methylphenoxy)-5-nitropyridine
CID 2800136
6-(2-chloro-4-nitrophenoxy)pyridin-3-amine
CID 114049044
ethyl 2-[4-(4-amino-3-methylphenoxy)-3-chlorophenyl]acetate
CID 89159471
ethyl 2-[3-chloro-4-[[5-[[3-fluoro-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]oxy]phenyl]acetate
CID 70985167
ethyl 2-[4-(4-bromobutoxy)-3-chlorophenyl]acetate
CID 139659897
3-ethoxy-4-[(5-nitro-2-pyridinyl)oxy]benzaldehyde
CID 737857
ethyl 2-[3-chloro-4-(2-chloro-5-cyanophenoxy)phenyl]acetate
CID 58856155
methyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate
CID 69420575
CID 58870372
CID 58870372
ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate?
The IUPAC name of ethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate (CID 70984993) is ethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate is CCOC(=O)Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c(Cl)c1.
What is the InChIKey of ethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate?
The InChIKey is WKEHDBMDHFXSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O5/c1-2-22-15(19)8-10-3-5-13(12(16)7-10)23-14-6-4-11(9-17-14)18(20)21/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate?
ethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate has a molecular weight of 336.73 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]acetate is sourced from PubChem (CID 70984993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).