ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate

C12H13NO6 — CID 171024460

IUPACethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc(OC)c([N+](=O)[O-])cc1C=O
InChIInChI=1S/C12H13NO6/c1-3-19-12(15)6-8-5-11(18-2)10(13(16)17)4-9(8)7-14/h4-5,7H,3,6H2,1-2H3
InChIKeyZVNXRRTWUIATOT-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.52
Rot. Bonds6

About ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate

ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate (PubChem CID 171024460) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate
PubChem CID171024460
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Nameethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc(OC)c([N+](=O)[O-])cc1C=O
InChIInChI=1S/C12H13NO6/c1-3-19-12(15)6-8-5-11(18-2)10(13(16)17)4-9(8)7-14/h4-5,7H,3,6H2,1-2H3
InChIKeyZVNXRRTWUIATOT-UHFFFAOYSA-N
XLogP1.52
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

ethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate
CID 134654300
ethyl 2-(5-formyl-4-methyl-2-nitrophenyl)acetate
CID 171010563
ethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate
CID 171005430
ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate
CID 171011263
2-formyl-5-methoxy-4-nitrobenzoyl chloride
CID 171023304
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319
ethyl 3-[(4,5-dimethoxy-2-nitrophenyl)methylamino]propanoate
CID 3985302
ethyl 2,5-dimethoxy-4-nitrobenzoate
CID 53419339
methyl 2-(4-bromo-2-formyl-5-nitrophenyl)acetate
CID 171015081
ethyl 4-chloro-2-formyl-6-nitrobenzoate
CID 171006114
ethyl 2-(5-cyano-2-formyl-3-nitrophenyl)acetate
CID 134654295
ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate
CID 107260005

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate (CID 171024460) is ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate is CCOC(=O)Cc1cc(OC)c([N+](=O)[O-])cc1C=O.
What is the InChIKey of ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate?
The InChIKey is ZVNXRRTWUIATOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-3-19-12(15)6-8-5-11(18-2)10(13(16)17)4-9(8)7-14/h4-5,7H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate?
ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate has a molecular weight of 267.24 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate is sourced from PubChem (CID 171024460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).