4-(2-nitro-4-propanoylphenoxy)butanoic acid

C13H15NO6 — CID 82064067

IUPAC4-(2-nitro-4-propanoylphenoxy)butanoic acid
SMILESCCC(=O)c1ccc(OCCCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO6/c1-2-11(15)9-5-6-12(10(8-9)14(18)19)20-7-3-4-13(16)17/h5-6,8H,2-4,7H2,1H3,(H,16,17)
InChIKeySMGJNQMZUJYCCG-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.43
Rot. Bonds8

About 4-(2-nitro-4-propanoylphenoxy)butanoic acid

4-(2-nitro-4-propanoylphenoxy)butanoic acid (PubChem CID 82064067) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 4-(2-nitro-4-propanoylphenoxy)butanoic acid.

Molecular Properties

Compound Name4-(2-nitro-4-propanoylphenoxy)butanoic acid
PubChem CID82064067
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name4-(2-nitro-4-propanoylphenoxy)butanoic acid
SMILESCCC(=O)c1ccc(OCCCC(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15NO6/c1-2-11(15)9-5-6-12(10(8-9)14(18)19)20-7-3-4-13(16)17/h5-6,8H,2-4,7H2,1H3,(H,16,17)
InChIKeySMGJNQMZUJYCCG-UHFFFAOYSA-N
XLogP2.43
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.43
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

1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one
CID 82064123
4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid
CID 43378071
1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one
CID 93212182
3-nitro-4-propoxybenzoyl chloride
CID 95732806
4-(4-nitronaphthalen-1-yl)oxybutanoic acid
CID 63690121
4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid
CID 60960799
methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate
CID 82347085
4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
CID 61481124
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
4-(2-aminoethoxy)-3-nitrobenzoic acid
CID 69332360
N,N-dimethyl-3-nitro-4-propoxybenzamide
CID 58723944
4-(5-methoxy-2-nitrophenoxy)butanoic acid
CID 102702553

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitro-4-propanoylphenoxy)butanoic acid?
The IUPAC name of 4-(2-nitro-4-propanoylphenoxy)butanoic acid (CID 82064067) is 4-(2-nitro-4-propanoylphenoxy)butanoic acid.
What is the SMILES notation for 4-(2-nitro-4-propanoylphenoxy)butanoic acid?
The canonical SMILES for 4-(2-nitro-4-propanoylphenoxy)butanoic acid is CCC(=O)c1ccc(OCCCC(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-nitro-4-propanoylphenoxy)butanoic acid?
The InChIKey is SMGJNQMZUJYCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-2-11(15)9-5-6-12(10(8-9)14(18)19)20-7-3-4-13(16)17/h5-6,8H,2-4,7H2,1H3,(H,16,17).
What are the key properties of 4-(2-nitro-4-propanoylphenoxy)butanoic acid?
4-(2-nitro-4-propanoylphenoxy)butanoic acid has a molecular weight of 281.26 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitro-4-propanoylphenoxy)butanoic acid is sourced from PubChem (CID 82064067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).