pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate

C16H16N2O6 — CID 38123406

IUPACpyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OCc2ccccn2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H16N2O6/c1-3-23-15-8-12(13(18(20)21)9-14(15)22-2)16(19)24-10-11-6-4-5-7-17-11/h4-9H,3,10H2,1-2H3
InChIKeyHJFMJULZFNWXBG-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.75
Rot. Bonds7

About pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate

pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate (PubChem CID 38123406) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Namepyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
PubChem CID38123406
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Namepyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OCc2ccccn2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H16N2O6/c1-3-23-15-8-12(13(18(20)21)9-14(15)22-2)16(19)24-10-11-6-4-5-7-17-11/h4-9H,3,10H2,1-2H3
InChIKeyHJFMJULZFNWXBG-UHFFFAOYSA-N
XLogP2.75
TPSA100.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.75
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

(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
(2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666399
(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125094
(2-bromophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666657
5-ethoxy-4-methoxy-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 24540627
[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125316
pyridin-2-ylmethyl 2,4,5-trimethoxybenzoate
CID 43008926
(4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 40765016
(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666714
(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124873
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666572

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The IUPAC name of pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate (CID 38123406) is pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate.
What is the SMILES notation for pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The canonical SMILES for pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate is CCOc1cc(C(=O)OCc2ccccn2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The InChIKey is HJFMJULZFNWXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-3-23-15-8-12(13(18(20)21)9-14(15)22-2)16(19)24-10-11-6-4-5-7-17-11/h4-9H,3,10H2,1-2H3.
What are the key properties of pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate has a molecular weight of 332.31 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate is sourced from PubChem (CID 38123406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).