propyl 4-hydroxy-2-nitrobenzoate

C10H11NO5 — CID 154256873

IUPACpropyl 4-hydroxy-2-nitrobenzoate
SMILESCCCOC(=O)c1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO5/c1-2-5-16-10(13)8-4-3-7(12)6-9(8)11(14)15/h3-4,6,12H,2,5H2,1H3
InChIKeySPIZDWQJXPLOHZ-UHFFFAOYSA-N
MW225.20 g/mol
LogP1.87
Rot. Bonds4

About propyl 4-hydroxy-2-nitrobenzoate

propyl 4-hydroxy-2-nitrobenzoate (PubChem CID 154256873) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is propyl 4-hydroxy-2-nitrobenzoate.

Molecular Properties

Compound Namepropyl 4-hydroxy-2-nitrobenzoate
PubChem CID154256873
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Namepropyl 4-hydroxy-2-nitrobenzoate
SMILESCCCOC(=O)c1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11NO5/c1-2-5-16-10(13)8-4-3-7(12)6-9(8)11(14)15/h3-4,6,12H,2,5H2,1H3
InChIKeySPIZDWQJXPLOHZ-UHFFFAOYSA-N
XLogP1.87
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 51.87
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

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N-(4-hydroxy-2-nitrophenyl)-2-propoxyacetamide
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2-propoxyethyl 4,5-difluoro-2-nitrobenzoate
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Frequently Asked Questions

What is the IUPAC name of propyl 4-hydroxy-2-nitrobenzoate?
The IUPAC name of propyl 4-hydroxy-2-nitrobenzoate (CID 154256873) is propyl 4-hydroxy-2-nitrobenzoate.
What is the SMILES notation for propyl 4-hydroxy-2-nitrobenzoate?
The canonical SMILES for propyl 4-hydroxy-2-nitrobenzoate is CCCOC(=O)c1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of propyl 4-hydroxy-2-nitrobenzoate?
The InChIKey is SPIZDWQJXPLOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO5/c1-2-5-16-10(13)8-4-3-7(12)6-9(8)11(14)15/h3-4,6,12H,2,5H2,1H3.
What are the key properties of propyl 4-hydroxy-2-nitrobenzoate?
propyl 4-hydroxy-2-nitrobenzoate has a molecular weight of 225.20 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-hydroxy-2-nitrobenzoate is sourced from PubChem (CID 154256873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).