ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate

C12H13NO5 — CID 171011263

IUPACethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc(C)cc([N+](=O)[O-])c1C=O
InChIInChI=1S/C12H13NO5/c1-3-18-12(15)6-9-4-8(2)5-11(13(16)17)10(9)7-14/h4-5,7H,3,6H2,1-2H3
InChIKeyXXMHWXJXHZRBAA-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.82
Rot. Bonds5

About ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate

ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate (PubChem CID 171011263) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate
PubChem CID171011263
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Nameethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate
SMILESCCOC(=O)Cc1cc(C)cc([N+](=O)[O-])c1C=O
InChIInChI=1S/C12H13NO5/c1-3-18-12(15)6-9-4-8(2)5-11(13(16)17)10(9)7-14/h4-5,7H,3,6H2,1-2H3
InChIKeyXXMHWXJXHZRBAA-UHFFFAOYSA-N
XLogP1.82
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-3-nitrophenyl)acetate
CID 134654295
ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate
CID 134615202
ethyl 2-(5-formyl-4-methyl-2-nitrophenyl)acetate
CID 171010563
ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate
CID 171024460
ethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate
CID 134654300
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
ethyl 2-(bromomethyl)-4-methyl-6-nitrobenzoate
CID 171018503
ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate
CID 169481204
ethyl 2-(2-chloro-5-methyl-4-nitrophenyl)acetate
CID 15892658
ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate
CID 171021629
ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate
CID 134633097
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate?
The IUPAC name of ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate (CID 171011263) is ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate.
What is the SMILES notation for ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate?
The canonical SMILES for ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate is CCOC(=O)Cc1cc(C)cc([N+](=O)[O-])c1C=O.
What is the InChIKey of ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate?
The InChIKey is XXMHWXJXHZRBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-3-18-12(15)6-9-4-8(2)5-11(13(16)17)10(9)7-14/h4-5,7H,3,6H2,1-2H3.
What are the key properties of ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate?
ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate has a molecular weight of 251.24 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-formyl-5-methyl-3-nitrophenyl)acetate is sourced from PubChem (CID 171011263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).