4-(5-methoxy-2-nitrophenoxy)butanoic acid

C11H13NO6 — CID 102702553

IUPAC4-(5-methoxy-2-nitrophenoxy)butanoic acid
SMILESCOc1ccc([N+](=O)[O-])c(OCCCC(=O)O)c1
InChIInChI=1S/C11H13NO6/c1-17-8-4-5-9(12(15)16)10(7-8)18-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyUTXUSLUNHXZKCS-UHFFFAOYSA-N
MW255.23 g/mol
LogP1.85
Rot. Bonds7

About 4-(5-methoxy-2-nitrophenoxy)butanoic acid

4-(5-methoxy-2-nitrophenoxy)butanoic acid (PubChem CID 102702553) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is 4-(5-methoxy-2-nitrophenoxy)butanoic acid.

Molecular Properties

Compound Name4-(5-methoxy-2-nitrophenoxy)butanoic acid
PubChem CID102702553
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name4-(5-methoxy-2-nitrophenoxy)butanoic acid
SMILESCOc1ccc([N+](=O)[O-])c(OCCCC(=O)O)c1
InChIInChI=1S/C11H13NO6/c1-17-8-4-5-9(12(15)16)10(7-8)18-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKeyUTXUSLUNHXZKCS-UHFFFAOYSA-N
XLogP1.85
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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': '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

3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102702530
4-(5-methoxy-2-nitrophenoxy)butanehydrazide
CID 102703730
2-(5-methoxy-2-nitrophenoxy)acetic acid
CID 91683018
2-(2-bromoethoxy)-4-methoxy-1-nitrobenzene
CID 102702616
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
4-[4-[[(5-methoxy-2-nitrobenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247257
2-(5-methoxy-2-nitrophenoxy)ethanesulfonamide
CID 102703756
4-(2-amino-4-methoxyphenoxy)butanoic acid
CID 123796019
N-(2,4-dimethoxyphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549588
N-(4-methoxyphenyl)-3-(5-methyl-2-nitrophenoxy)propanamide
CID 38763636
4-methoxy-1-nitro-2-prop-2-ynoxybenzene
CID 102703166
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-nitrobenzene
CID 118410599

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-2-nitrophenoxy)butanoic acid?
The IUPAC name of 4-(5-methoxy-2-nitrophenoxy)butanoic acid (CID 102702553) is 4-(5-methoxy-2-nitrophenoxy)butanoic acid.
What is the SMILES notation for 4-(5-methoxy-2-nitrophenoxy)butanoic acid?
The canonical SMILES for 4-(5-methoxy-2-nitrophenoxy)butanoic acid is COc1ccc([N+](=O)[O-])c(OCCCC(=O)O)c1.
What is the InChIKey of 4-(5-methoxy-2-nitrophenoxy)butanoic acid?
The InChIKey is UTXUSLUNHXZKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-17-8-4-5-9(12(15)16)10(7-8)18-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14).
What are the key properties of 4-(5-methoxy-2-nitrophenoxy)butanoic acid?
4-(5-methoxy-2-nitrophenoxy)butanoic acid has a molecular weight of 255.23 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-2-nitrophenoxy)butanoic acid is sourced from PubChem (CID 102702553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).