2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate

C17H17NO5 — CID 2564217

IUPAC2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate
SMILESCc1cccc(OCCOC(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C17H17NO5/c1-12-5-3-6-14(11-12)22-9-10-23-17(19)15-7-4-8-16(13(15)2)18(20)21/h3-8,11H,9-10H2,1-2H3
InChIKeyBJSXAZDFXRTHCH-UHFFFAOYSA-N
MW315.32 g/mol
LogP3.45
Rot. Bonds6

About 2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate

2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate (PubChem CID 2564217) has the molecular formula C17H17NO5 and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate
PubChem CID2564217
Molecular FormulaC17H17NO5
Molecular Weight315.32 g/mol
Exact Mass315.11
IUPAC Name2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate
SMILESCc1cccc(OCCOC(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C17H17NO5/c1-12-5-3-6-14(11-12)22-9-10-23-17(19)15-7-4-8-16(13(15)2)18(20)21/h3-8,11H,9-10H2,1-2H3
InChIKeyBJSXAZDFXRTHCH-UHFFFAOYSA-N
XLogP3.45
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate
CID 2628355
2-(3-ethylphenoxy)ethyl 2-nitrobenzoate
CID 55319024
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
2-(3-methylphenoxy)ethyl 2-amino-3-methylbenzoate
CID 30764598
1-[2-(3-methylphenoxy)ethoxy]-2-nitrobenzene
CID 112781476
N-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2-methyl-3-nitrobenzamide
CID 94677634
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
[2-[2-(3-methylphenoxy)ethylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 40751132
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate
CID 2564560
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564684
(2,3,4,5,6-pentafluorophenyl)methyl 2-methyl-3-nitrobenzoate
CID 8710084
(2-phenoxyphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7794848

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate (CID 2564217) is 2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate is Cc1cccc(OCCOC(=O)c2cccc([N+](=O)[O-])c2C)c1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate?
The InChIKey is BJSXAZDFXRTHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-12-5-3-6-14(11-12)22-9-10-23-17(19)15-7-4-8-16(13(15)2)18(20)21/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate?
2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate has a molecular weight of 315.32 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2564217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).