(3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate

C17H15NO6 — CID 145476903

IUPAC(3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate
SMILESC=Cc1cc(OC(=O)Cc2cccc(CO[N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C17H15NO6/c1-2-14-10-15(6-7-16(14)19)24-17(20)9-12-4-3-5-13(8-12)11-23-18(21)22/h2-8,10,19H,1,9,11H2
InChIKeyBEDVGVLQIVQQPH-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.89
Rot. Bonds7

About (3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate

(3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate (PubChem CID 145476903) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is (3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate.

Molecular Properties

Compound Name(3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate
PubChem CID145476903
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name(3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate
SMILESC=Cc1cc(OC(=O)Cc2cccc(CO[N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C17H15NO6/c1-2-14-10-15(6-7-16(14)19)24-17(20)9-12-4-3-5-13(8-12)11-23-18(21)22/h2-8,10,19H,1,9,11H2
InChIKeyBEDVGVLQIVQQPH-UHFFFAOYSA-N
XLogP2.89
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.89
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

[4-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxy-3-(3-oxoprop-1-enyl)phenyl] 2-[3-(nitrooxymethyl)phenyl]acetate
CID 89241621
(3-ethenyl-4-hydroxyphenyl) 5-nitrooxypentanoate
CID 145476913
(4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate
CID 59407386
2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid
CID 89241479
(3,5-dihydroxyphenyl) 2-[3-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]phenyl]acetate
CID 67653524
[4-[2-[[2-[3-(nitrooxymethyl)phenyl]acetyl]amino]propyl]-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl] 2-[3-(nitrooxymethyl)phenyl]acetate
CID 143521860
[3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate
CID 91015096
[3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate
CID 11266534
phenyl 2-(3-nitrophenyl)acetate
CID 86103388
2-[3-(nitrooxymethyl)phenoxy]carbonylbenzoic acid
CID 122184874
[3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate
CID 25134102
[3-(nitrooxymethyl)phenyl]methyl 4-hydroxy-3-methoxybenzoate
CID 59407350

Frequently Asked Questions

What is the IUPAC name of (3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate?
The IUPAC name of (3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate (CID 145476903) is (3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate.
What is the SMILES notation for (3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate?
The canonical SMILES for (3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate is C=Cc1cc(OC(=O)Cc2cccc(CO[N+](=O)[O-])c2)ccc1O.
What is the InChIKey of (3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate?
The InChIKey is BEDVGVLQIVQQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO6/c1-2-14-10-15(6-7-16(14)19)24-17(20)9-12-4-3-5-13(8-12)11-23-18(21)22/h2-8,10,19H,1,9,11H2.
What are the key properties of (3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate?
(3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate has a molecular weight of 329.31 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate is sourced from PubChem (CID 145476903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).