(3-ethenyl-4-hydroxyphenyl) 5-nitrooxypentanoate

C13H15NO6 — CID 145476913

IUPAC(3-ethenyl-4-hydroxyphenyl) 5-nitrooxypentanoate
SMILESC=Cc1cc(OC(=O)CCCCO[N+](=O)[O-])ccc1O
InChIInChI=1S/C13H15NO6/c1-2-10-9-11(6-7-12(10)15)20-13(16)5-3-4-8-19-14(17)18/h2,6-7,9,15H,1,3-5,8H2
InChIKeyPNGQSRAHMRUYEU-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.32
Rot. Bonds8

About (3-ethenyl-4-hydroxyphenyl) 5-nitrooxypentanoate

(3-ethenyl-4-hydroxyphenyl) 5-nitrooxypentanoate (PubChem CID 145476913) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is (3-ethenyl-4-hydroxyphenyl) 5-nitrooxypentanoate.

Molecular Properties

Compound Name(3-ethenyl-4-hydroxyphenyl) 5-nitrooxypentanoate
PubChem CID145476913
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name(3-ethenyl-4-hydroxyphenyl) 5-nitrooxypentanoate
SMILESC=Cc1cc(OC(=O)CCCCO[N+](=O)[O-])ccc1O
InChIInChI=1S/C13H15NO6/c1-2-10-9-11(6-7-12(10)15)20-13(16)5-3-4-8-19-14(17)18/h2,6-7,9,15H,1,3-5,8H2
InChIKeyPNGQSRAHMRUYEU-UHFFFAOYSA-N
XLogP2.32
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

(3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate
CID 145476903
(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
(4-sulfamoylphenyl) 4-nitrooxybutanoate
CID 69266223
bis(3,4-dihydroxyphenyl) heptanedioate
CID 139661214
[7-(3-formyl-4-hydroxyphenoxy)-7-oxoheptyl] 3-formyl-4-hydroxybenzoate
CID 146327078
2-[6-(4-nitrooxybutanoyloxy)naphthalen-2-yl]propanoic acid
CID 89407344
[4-[7-(6-nitrooxyhexanoyloxy)-4-oxochromen-3-yl]phenyl] 6-nitrooxyhexanoate
CID 59445494
bis(3-nitrophenyl) hexanedioate
CID 139641795
(3-nitrophenyl) undec-10-enoate
CID 86208856
bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene
CID 145459160
ethane;[2-ethenyl-4-[4-nitrooxy-3-(nitrooxymethyl)butanoyl]oxyphenyl] 3-(aminooxymethyl)-4-nitrooxybutanoate
CID 145476901
bis(4-hydroxyphenyl) hexanedioate
CID 66769037

Frequently Asked Questions

What is the IUPAC name of (3-ethenyl-4-hydroxyphenyl) 5-nitrooxypentanoate?
The IUPAC name of (3-ethenyl-4-hydroxyphenyl) 5-nitrooxypentanoate (CID 145476913) is (3-ethenyl-4-hydroxyphenyl) 5-nitrooxypentanoate.
What is the SMILES notation for (3-ethenyl-4-hydroxyphenyl) 5-nitrooxypentanoate?
The canonical SMILES for (3-ethenyl-4-hydroxyphenyl) 5-nitrooxypentanoate is C=Cc1cc(OC(=O)CCCCO[N+](=O)[O-])ccc1O.
What is the InChIKey of (3-ethenyl-4-hydroxyphenyl) 5-nitrooxypentanoate?
The InChIKey is PNGQSRAHMRUYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-2-10-9-11(6-7-12(10)15)20-13(16)5-3-4-8-19-14(17)18/h2,6-7,9,15H,1,3-5,8H2.
What are the key properties of (3-ethenyl-4-hydroxyphenyl) 5-nitrooxypentanoate?
(3-ethenyl-4-hydroxyphenyl) 5-nitrooxypentanoate has a molecular weight of 281.26 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethenyl-4-hydroxyphenyl) 5-nitrooxypentanoate is sourced from PubChem (CID 145476913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).