2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid

C16H13NO7 — CID 54855182

IUPAC2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C16H13NO7/c1-10(23-12-8-6-11(7-9-12)17(21)22)16(20)24-14-5-3-2-4-13(14)15(18)19/h2-10H,1H3,(H,18,19)
InChIKeyQMNCJRKYSYBVAG-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.67
Rot. Bonds6

About 2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid

2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid (PubChem CID 54855182) has the molecular formula C16H13NO7 and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
PubChem CID54855182
Molecular FormulaC16H13NO7
Molecular Weight331.28 g/mol
Exact Mass331.07
IUPAC Name2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C16H13NO7/c1-10(23-12-8-6-11(7-9-12)17(21)22)16(20)24-14-5-3-2-4-13(14)15(18)19/h2-10H,1H3,(H,18,19)
InChIKeyQMNCJRKYSYBVAG-UHFFFAOYSA-N
XLogP2.67
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
CID 54854863
[4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate
CID 14498576
(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate
CID 43910938
2-(4-nitrophenoxy)benzoic acid
CID 139059188
3-bromo-4-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid
CID 54854248
(2S)-2-(4-nitrophenoxy)propanoic acid
CID 7922614
N-methyl-2-(4-nitrophenoxy)-N-phenylpropanamide
CID 4814884
methyl 2-[4-(4-nitrophenoxy)phenoxy]propanoate
CID 71372462
N,N-dimethyl-2-(4-nitrophenoxy)propanamide
CID 43887389
2-(4-nitrophenyl)sulfonyloxybenzoic acid
CID 9467333
(2S)-N-(4-nitrophenyl)-2-phenoxypropanamide
CID 40543008
N'-[(2R)-2-(4-nitrophenoxy)propanoyl]benzohydrazide
CID 8864494

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid?
The IUPAC name of 2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid (CID 54855182) is 2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid.
What is the SMILES notation for 2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid?
The canonical SMILES for 2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid is CC(Oc1ccc([N+](=O)[O-])cc1)C(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid?
The InChIKey is QMNCJRKYSYBVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO7/c1-10(23-12-8-6-11(7-9-12)17(21)22)16(20)24-14-5-3-2-4-13(14)15(18)19/h2-10H,1H3,(H,18,19).
What are the key properties of 2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid?
2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid has a molecular weight of 331.28 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenoxy)propanoyloxy]benzoic acid is sourced from PubChem (CID 54855182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).