(2S)-2-(2-ethoxy-6-formyl-4-nitrophenoxy)propanoate

C12H12NO7- — CID 7364294

IUPAC(2S)-2-(2-ethoxy-6-formyl-4-nitrophenoxy)propanoate
SMILESCCOc1cc([N+](=O)[O-])cc(C=O)c1O[C@@H](C)C(=O)[O-]
InChIInChI=1S/C12H13NO7/c1-3-19-10-5-9(13(17)18)4-8(6-14)11(10)20-7(2)12(15)16/h4-7H,3H2,1-2H3,(H,15,16)/p-1/t7-/m0/s1
InChIKeyRJBBXGKMBBIBSC-ZETCQYMHSA-M
MW282.23 g/mol
LogP0.32
Rot. Bonds7

About (2S)-2-(2-ethoxy-6-formyl-4-nitrophenoxy)propanoate

(2S)-2-(2-ethoxy-6-formyl-4-nitrophenoxy)propanoate (PubChem CID 7364294) has the molecular formula C12H12NO7- and a molecular weight of 282.23 g/mol. Its IUPAC name is (2S)-2-(2-ethoxy-6-formyl-4-nitrophenoxy)propanoate.

Molecular Properties

Compound Name(2S)-2-(2-ethoxy-6-formyl-4-nitrophenoxy)propanoate
PubChem CID7364294
Molecular FormulaC12H12NO7-
Molecular Weight282.23 g/mol
Exact Mass282.06
IUPAC Name(2S)-2-(2-ethoxy-6-formyl-4-nitrophenoxy)propanoate
SMILESCCOc1cc([N+](=O)[O-])cc(C=O)c1O[C@@H](C)C(=O)[O-]
InChIInChI=1S/C12H13NO7/c1-3-19-10-5-9(13(17)18)4-8(6-14)11(10)20-7(2)12(15)16/h4-7H,3H2,1-2H3,(H,15,16)/p-1/t7-/m0/s1
InChIKeyRJBBXGKMBBIBSC-ZETCQYMHSA-M
XLogP0.32
TPSA118.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.23
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-ethoxy-5-nitro-2-propan-2-yloxybenzaldehyde
CID 100582251
(2R)-2-(2-formyl-6-methoxy-4-nitrophenoxy)propanoic acid
CID 1494514
2-(2-formyl-6-iodo-4-nitrophenoxy)propanoic acid
CID 4763779
4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde
CID 160927262
2-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
CID 171027609
2-chloro-6-ethoxy-4-nitrophenol
CID 71327079
3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde
CID 171031916
(2-formyl-4-nitrophenyl) 2-ethoxybenzoate
CID 23011376
2-(2-bromoacetyl)-3-methoxy-5-nitrobenzaldehyde
CID 171023169
3-ethoxy-5-nitro-2-propoxybenzoic acid
CID 100583944
1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene
CID 125116075
4-acetyl-2-ethoxy-5-nitrobenzaldehyde
CID 171015939

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethoxy-6-formyl-4-nitrophenoxy)propanoate?
The IUPAC name of (2S)-2-(2-ethoxy-6-formyl-4-nitrophenoxy)propanoate (CID 7364294) is (2S)-2-(2-ethoxy-6-formyl-4-nitrophenoxy)propanoate.
What is the SMILES notation for (2S)-2-(2-ethoxy-6-formyl-4-nitrophenoxy)propanoate?
The canonical SMILES for (2S)-2-(2-ethoxy-6-formyl-4-nitrophenoxy)propanoate is CCOc1cc([N+](=O)[O-])cc(C=O)c1O[C@@H](C)C(=O)[O-].
What is the InChIKey of (2S)-2-(2-ethoxy-6-formyl-4-nitrophenoxy)propanoate?
The InChIKey is RJBBXGKMBBIBSC-ZETCQYMHSA-M. The full InChI is InChI=1S/C12H13NO7/c1-3-19-10-5-9(13(17)18)4-8(6-14)11(10)20-7(2)12(15)16/h4-7H,3H2,1-2H3,(H,15,16)/p-1/t7-/m0/s1.
What are the key properties of (2S)-2-(2-ethoxy-6-formyl-4-nitrophenoxy)propanoate?
(2S)-2-(2-ethoxy-6-formyl-4-nitrophenoxy)propanoate has a molecular weight of 282.23 g/mol, XLogP of 0.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethoxy-6-formyl-4-nitrophenoxy)propanoate is sourced from PubChem (CID 7364294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).