ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate

C13H17NO6 — CID 60656318

IUPACethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO6/c1-4-11(13(15)19-5-2)20-12-7-6-9(18-3)8-10(12)14(16)17/h6-8,11H,4-5H2,1-3H3
InChIKeyPDMPKZZYBNZJMV-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.32
Rot. Bonds7

About ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate

ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate (PubChem CID 60656318) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
PubChem CID60656318
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Nameethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
SMILESCCOC(=O)C(CC)Oc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17NO6/c1-4-11(13(15)19-5-2)20-12-7-6-9(18-3)8-10(12)14(16)17/h6-8,11H,4-5H2,1-3H3
InChIKeyPDMPKZZYBNZJMV-UHFFFAOYSA-N
XLogP2.32
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(methylaminomethyl)-2-nitrophenoxy]butanoate
CID 64667305
(4-methoxy-2-nitrophenyl) propanoate
CID 58225888
ethyl 2-(5-chloro-2-nitrophenoxy)butanoate
CID 64662459
ethyl 2-[(3-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]butanoate
CID 70169451
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
ethyl 2-cyano-2-(4-methoxy-2-nitrophenyl)acetate
CID 11086625
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] (2R)-2-phenoxybutanoate
CID 7233372
4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid
CID 62899104
2-[4-(hydroxymethyl)-2-nitrophenoxy]butanamide
CID 55132583
diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate
CID 59504548
2-(4-chloro-2-nitrophenoxy)butanoate
CID 57346613

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate?
The IUPAC name of ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate (CID 60656318) is ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate.
What is the SMILES notation for ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate?
The canonical SMILES for ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate is CCOC(=O)C(CC)Oc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate?
The InChIKey is PDMPKZZYBNZJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-4-11(13(15)19-5-2)20-12-7-6-9(18-3)8-10(12)14(16)17/h6-8,11H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate?
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate has a molecular weight of 283.28 g/mol, XLogP of 2.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate is sourced from PubChem (CID 60656318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).