2-(2-methoxy-5-nitrophenoxy)butanoic acid

C11H13NO6 — CID 43808815

IUPAC2-(2-methoxy-5-nitrophenoxy)butanoic acid
SMILESCCC(Oc1cc([N+](=O)[O-])ccc1OC)C(=O)O
InChIInChI=1S/C11H13NO6/c1-3-8(11(13)14)18-10-6-7(12(15)16)4-5-9(10)17-2/h4-6,8H,3H2,1-2H3,(H,13,14)
InChIKeyJKWZMYRGFAZSLJ-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.85
Rot. Bonds6

About 2-(2-methoxy-5-nitrophenoxy)butanoic acid

2-(2-methoxy-5-nitrophenoxy)butanoic acid (PubChem CID 43808815) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-(2-methoxy-5-nitrophenoxy)butanoic acid.

Molecular Properties

Compound Name2-(2-methoxy-5-nitrophenoxy)butanoic acid
PubChem CID43808815
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name2-(2-methoxy-5-nitrophenoxy)butanoic acid
SMILESCCC(Oc1cc([N+](=O)[O-])ccc1OC)C(=O)O
InChIInChI=1S/C11H13NO6/c1-3-8(11(13)14)18-10-6-7(12(15)16)4-5-9(10)17-2/h4-6,8H,3H2,1-2H3,(H,13,14)
InChIKeyJKWZMYRGFAZSLJ-UHFFFAOYSA-N
XLogP1.85
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2R)-2-(4-nitrophenoxy)butanoic acid
CID 7019234
4-(2-methoxy-5-nitrophenoxy)pentanoic acid
CID 62213612
2-(2-chloro-4-nitrophenoxy)butanamide
CID 62901256
2-(1-chloroethoxy)-1-methoxy-4-nitrobenzene
CID 174987281
2-[2-(aminomethyl)-4-nitrophenoxy]butanamide
CID 62899446
2-(2-acetyl-4-nitrophenoxy)pentanoic acid
CID 116541638
N-(2-methoxy-5-nitrophenyl)-2-phenoxybutanamide
CID 2931263
2-[4-(methylaminomethyl)-2-nitrophenoxy]butanoic acid
CID 64667306
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
(2R)-2-(2-methoxy-5-nitrophenoxy)propanenitrile
CID 8946929
1-(2-methoxy-5-nitrophenyl)propan-1-amine
CID 43825597
1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene
CID 70163100

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-nitrophenoxy)butanoic acid?
The IUPAC name of 2-(2-methoxy-5-nitrophenoxy)butanoic acid (CID 43808815) is 2-(2-methoxy-5-nitrophenoxy)butanoic acid.
What is the SMILES notation for 2-(2-methoxy-5-nitrophenoxy)butanoic acid?
The canonical SMILES for 2-(2-methoxy-5-nitrophenoxy)butanoic acid is CCC(Oc1cc([N+](=O)[O-])ccc1OC)C(=O)O.
What is the InChIKey of 2-(2-methoxy-5-nitrophenoxy)butanoic acid?
The InChIKey is JKWZMYRGFAZSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-3-8(11(13)14)18-10-6-7(12(15)16)4-5-9(10)17-2/h4-6,8H,3H2,1-2H3,(H,13,14).
What are the key properties of 2-(2-methoxy-5-nitrophenoxy)butanoic acid?
2-(2-methoxy-5-nitrophenoxy)butanoic acid has a molecular weight of 255.23 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-nitrophenoxy)butanoic acid is sourced from PubChem (CID 43808815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).