methyl 4-(2-nitrophenoxy)butanoate

C11H13NO5 — CID 43378076

IUPACmethyl 4-(2-nitrophenoxy)butanoate
SMILESCOC(=O)CCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5/c1-16-11(13)7-4-8-17-10-6-3-2-5-9(10)12(14)15/h2-3,5-6H,4,7-8H2,1H3
InChIKeyWJJPCOGYJGHYQY-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.93
Rot. Bonds6

About methyl 4-(2-nitrophenoxy)butanoate

methyl 4-(2-nitrophenoxy)butanoate (PubChem CID 43378076) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is methyl 4-(2-nitrophenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-nitrophenoxy)butanoate
PubChem CID43378076
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Namemethyl 4-(2-nitrophenoxy)butanoate
SMILESCOC(=O)CCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5/c1-16-11(13)7-4-8-17-10-6-3-2-5-9(10)12(14)15/h2-3,5-6H,4,7-8H2,1H3
InChIKeyWJJPCOGYJGHYQY-UHFFFAOYSA-N
XLogP1.93
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid
CID 43378071
N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide
CID 84553535
N,N-diethyl-4-(2-nitrophenoxy)butanamide
CID 84556302
methyl 5-(2-nitrophenyl)-5-oxopentanoate
CID 67958165
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
N-(2-methylpropyl)-4-(2-nitrophenoxy)butanamide
CID 84552740
methyl 4-(2-hydroxyphenoxy)butanoate
CID 71402500
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549591
5-(2-nitrophenoxy)pentanehydrazide
CID 63576866
N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide
CID 84549848
N-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide
CID 84553929

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-nitrophenoxy)butanoate?
The IUPAC name of methyl 4-(2-nitrophenoxy)butanoate (CID 43378076) is methyl 4-(2-nitrophenoxy)butanoate.
What is the SMILES notation for methyl 4-(2-nitrophenoxy)butanoate?
The canonical SMILES for methyl 4-(2-nitrophenoxy)butanoate is COC(=O)CCCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(2-nitrophenoxy)butanoate?
The InChIKey is WJJPCOGYJGHYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-16-11(13)7-4-8-17-10-6-3-2-5-9(10)12(14)15/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of methyl 4-(2-nitrophenoxy)butanoate?
methyl 4-(2-nitrophenoxy)butanoate has a molecular weight of 239.23 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-nitrophenoxy)butanoate is sourced from PubChem (CID 43378076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).