ethyl 2-(3-methoxy-5-nitrophenyl)acetate

C11H13NO5 — CID 134640478

IUPACethyl 2-(3-methoxy-5-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO5/c1-3-17-11(13)6-8-4-9(12(14)15)7-10(5-8)16-2/h4-5,7H,3,6H2,1-2H3
InChIKeyIPZVRUOKJBVESU-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.71
Rot. Bonds5

About ethyl 2-(3-methoxy-5-nitrophenyl)acetate

ethyl 2-(3-methoxy-5-nitrophenyl)acetate (PubChem CID 134640478) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is ethyl 2-(3-methoxy-5-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-methoxy-5-nitrophenyl)acetate
PubChem CID134640478
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Nameethyl 2-(3-methoxy-5-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO5/c1-3-17-11(13)6-8-4-9(12(14)15)7-10(5-8)16-2/h4-5,7H,3,6H2,1-2H3
InChIKeyIPZVRUOKJBVESU-UHFFFAOYSA-N
XLogP1.71
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 2-[3-methoxy-5-(trifluoromethyl)phenyl]acetate
CID 134633121
(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid
CID 106702750
2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122
methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate
CID 81166191
ethyl 2-[2-(bromomethyl)-4-methoxy-6-nitrophenyl]acetate
CID 171018623
ethyl 2-(2,3-difluoro-5-nitrophenyl)acetate
CID 121228590
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate
CID 81166044
ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate
CID 134654158
ethyl 2-(2-chloro-6-methyl-4-nitrophenyl)acetate
CID 171028477
1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
CID 81155288
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
CID 106796921

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-methoxy-5-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(3-methoxy-5-nitrophenyl)acetate (CID 134640478) is ethyl 2-(3-methoxy-5-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(3-methoxy-5-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(3-methoxy-5-nitrophenyl)acetate is CCOC(=O)Cc1cc(OC)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(3-methoxy-5-nitrophenyl)acetate?
The InChIKey is IPZVRUOKJBVESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-3-17-11(13)6-8-4-9(12(14)15)7-10(5-8)16-2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(3-methoxy-5-nitrophenyl)acetate?
ethyl 2-(3-methoxy-5-nitrophenyl)acetate has a molecular weight of 239.23 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-methoxy-5-nitrophenyl)acetate is sourced from PubChem (CID 134640478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).