[4-(2-nitrooxyethyl)phenyl] formate

C9H9NO5 — CID 141261248

IUPAC[4-(2-nitrooxyethyl)phenyl] formate
SMILESO=COc1ccc(CCO[N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO5/c11-7-14-9-3-1-8(2-4-9)5-6-15-10(12)13/h1-4,7H,5-6H2
InChIKeyMKUCWAKNFFWVLZ-UHFFFAOYSA-N
MW211.17 g/mol
LogP0.97
Rot. Bonds6

About [4-(2-nitrooxyethyl)phenyl] formate

[4-(2-nitrooxyethyl)phenyl] formate (PubChem CID 141261248) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is [4-(2-nitrooxyethyl)phenyl] formate.

Molecular Properties

Compound Name[4-(2-nitrooxyethyl)phenyl] formate
PubChem CID141261248
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name[4-(2-nitrooxyethyl)phenyl] formate
SMILESO=COc1ccc(CCO[N+](=O)[O-])cc1
InChIInChI=1S/C9H9NO5/c11-7-14-9-3-1-8(2-4-9)5-6-15-10(12)13/h1-4,7H,5-6H2
InChIKeyMKUCWAKNFFWVLZ-UHFFFAOYSA-N
XLogP0.97
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

[4-(nitrooxymethyl)phenyl] formate
CID 143078636
2-(4-formylphenyl)ethyl nitrate
CID 151376768
2-(4-methylphenyl)ethyl nitrate
CID 54378614
5-[[amino-[[4-(2-nitrooxyethyl)phenoxy]carbonylamino]methylidene]amino]-2-(methylamino)pentanoic acid;[4-(2-nitrooxyethyl)phenyl] formate
CID 143731183
3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid
CID 59287668
chloromethyl 4-(2-nitrooxyethyl)benzoate
CID 178027624
chloromethane;(4-nitrophenyl) formate
CID 143083318
sodium;hydride;(4-pentylphenyl) formate
CID 174654001
bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928
[4-(3-nitrooxypropyl)phenyl] 7-amino-3-formyloxyheptanoate
CID 159229319
2-nitrooxyethyl formate
CID 14616602
(4-aminooxyphenyl)methyl nitrate
CID 144534541

Frequently Asked Questions

What is the IUPAC name of [4-(2-nitrooxyethyl)phenyl] formate?
The IUPAC name of [4-(2-nitrooxyethyl)phenyl] formate (CID 141261248) is [4-(2-nitrooxyethyl)phenyl] formate.
What is the SMILES notation for [4-(2-nitrooxyethyl)phenyl] formate?
The canonical SMILES for [4-(2-nitrooxyethyl)phenyl] formate is O=COc1ccc(CCO[N+](=O)[O-])cc1.
What is the InChIKey of [4-(2-nitrooxyethyl)phenyl] formate?
The InChIKey is MKUCWAKNFFWVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c11-7-14-9-3-1-8(2-4-9)5-6-15-10(12)13/h1-4,7H,5-6H2.
What are the key properties of [4-(2-nitrooxyethyl)phenyl] formate?
[4-(2-nitrooxyethyl)phenyl] formate has a molecular weight of 211.17 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-nitrooxyethyl)phenyl] formate is sourced from PubChem (CID 141261248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).