[4-(nitrooxymethyl)phenyl] 2-acetyloxy-5-fluorobenzoate

C16H12FNO7 — CID 122461915

IUPAC[4-(nitrooxymethyl)phenyl] 2-acetyloxy-5-fluorobenzoate
SMILESCC(=O)Oc1ccc(F)cc1C(=O)Oc1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C16H12FNO7/c1-10(19)24-15-7-4-12(17)8-14(15)16(20)25-13-5-2-11(3-6-13)9-23-18(21)22/h2-8H,9H2,1H3
InChIKeyPQQFASIJEPCLFH-UHFFFAOYSA-N
MW349.27 g/mol
LogP2.68
Rot. Bonds6

About [4-(nitrooxymethyl)phenyl] 2-acetyloxy-5-fluorobenzoate

[4-(nitrooxymethyl)phenyl] 2-acetyloxy-5-fluorobenzoate (PubChem CID 122461915) has the molecular formula C16H12FNO7 and a molecular weight of 349.27 g/mol. Its IUPAC name is [4-(nitrooxymethyl)phenyl] 2-acetyloxy-5-fluorobenzoate.

Molecular Properties

Compound Name[4-(nitrooxymethyl)phenyl] 2-acetyloxy-5-fluorobenzoate
PubChem CID122461915
Molecular FormulaC16H12FNO7
Molecular Weight349.27 g/mol
Exact Mass349.06
IUPAC Name[4-(nitrooxymethyl)phenyl] 2-acetyloxy-5-fluorobenzoate
SMILESCC(=O)Oc1ccc(F)cc1C(=O)Oc1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C16H12FNO7/c1-10(19)24-15-7-4-12(17)8-14(15)16(20)25-13-5-2-11(3-6-13)9-23-18(21)22/h2-8H,9H2,1H3
InChIKeyPQQFASIJEPCLFH-UHFFFAOYSA-N
XLogP2.68
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

[4-(chloromethyl)phenyl] 2-acetyloxybenzoate
CID 10859700
[2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate
CID 11738993
[3-(nitrooxymethyl)phenyl] 2-methoxybenzoate
CID 144902850
4-O-[2-[4-(nitrooxymethyl)phenoxy]carbonylphenyl] 1-O-[4-(5-sulfanylidenedithiol-3-yl)phenyl] butanedioate
CID 90323322
1-[2-[(4-ethylphenyl)methoxy]-5-fluorophenyl]ethanone
CID 78992368
(4-formylphenyl) 2,5-diacetyloxybenzoate
CID 11624300
(2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate
CID 11660547
(4-methoxy-2-nitrophenyl) 5-fluoro-2-methylbenzoate
CID 55478552
(4-acetylphenyl)methyl nitrate
CID 58158806
(4-phenylmethoxyphenyl) 2,5-difluorobenzoate
CID 91699651
[4-[4-(4-hydroxyphenyl)-2,4-bis(sulfanylidene)-1,3,2λ5,4λ5-dithiadiphosphetan-2-yl]phenyl] 2-acetyloxy-5-(4-nitrooxy-2-oxohexyl)benzoate
CID 158325767
phenyl 2-acetyloxy-5-methylbenzoate
CID 139745245

Frequently Asked Questions

What is the IUPAC name of [4-(nitrooxymethyl)phenyl] 2-acetyloxy-5-fluorobenzoate?
The IUPAC name of [4-(nitrooxymethyl)phenyl] 2-acetyloxy-5-fluorobenzoate (CID 122461915) is [4-(nitrooxymethyl)phenyl] 2-acetyloxy-5-fluorobenzoate.
What is the SMILES notation for [4-(nitrooxymethyl)phenyl] 2-acetyloxy-5-fluorobenzoate?
The canonical SMILES for [4-(nitrooxymethyl)phenyl] 2-acetyloxy-5-fluorobenzoate is CC(=O)Oc1ccc(F)cc1C(=O)Oc1ccc(CO[N+](=O)[O-])cc1.
What is the InChIKey of [4-(nitrooxymethyl)phenyl] 2-acetyloxy-5-fluorobenzoate?
The InChIKey is PQQFASIJEPCLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO7/c1-10(19)24-15-7-4-12(17)8-14(15)16(20)25-13-5-2-11(3-6-13)9-23-18(21)22/h2-8H,9H2,1H3.
What are the key properties of [4-(nitrooxymethyl)phenyl] 2-acetyloxy-5-fluorobenzoate?
[4-(nitrooxymethyl)phenyl] 2-acetyloxy-5-fluorobenzoate has a molecular weight of 349.27 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(nitrooxymethyl)phenyl] 2-acetyloxy-5-fluorobenzoate is sourced from PubChem (CID 122461915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).