(4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate

C16H15NO6 — CID 59407386

IUPAC(4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate
SMILESO=C(Cc1cccc(CCO[N+](=O)[O-])c1)Oc1ccc(O)cc1
InChIInChI=1S/C16H15NO6/c18-14-4-6-15(7-5-14)23-16(19)11-13-3-1-2-12(10-13)8-9-22-17(20)21/h1-7,10,18H,8-9,11H2
InChIKeyQFZDCRVWZGRGKS-UHFFFAOYSA-N
MW317.30 g/mol
LogP2.29
Rot. Bonds7

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

(4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate (PubChem CID 59407386) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is (4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate
PubChem CID59407386
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name(4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate
SMILESO=C(Cc1cccc(CCO[N+](=O)[O-])c1)Oc1ccc(O)cc1
InChIInChI=1S/C16H15NO6/c18-14-4-6-15(7-5-14)23-16(19)11-13-3-1-2-12(10-13)8-9-22-17(20)21/h1-7,10,18H,8-9,11H2
InChIKeyQFZDCRVWZGRGKS-UHFFFAOYSA-N
XLogP2.29
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 52.29
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

(3-ethenyl-4-hydroxyphenyl) 2-[3-(nitrooxymethyl)phenyl]acetate
CID 145476903
(3,5-dihydroxyphenyl) 2-[3-[2-(3,5-dihydroxyphenoxy)-2-oxoethyl]phenyl]acetate
CID 67653524
phenyl 2-(3-nitrophenyl)acetate
CID 86103388
[4-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxy-3-(3-oxoprop-1-enyl)phenyl] 2-[3-(nitrooxymethyl)phenyl]acetate
CID 89241621
2-[[3-(2-nitrooxyethyl)phenoxy]carbonylamino]acetic acid
CID 59287794
2-[5-acetyloxy-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl]ethenesulfonic acid
CID 89241479
3-(3-methylphenyl)propyl nitrate
CID 145116632
[4-[2-[[2-[3-(nitrooxymethyl)phenyl]acetyl]amino]propyl]-2-[2-[3-(nitrooxymethyl)phenyl]acetyl]oxyphenyl] 2-[3-(nitrooxymethyl)phenyl]acetate
CID 143521860
(4-hydroxyphenyl) 4-phenylbutanoate
CID 66680445
phenyl 2-(3-fluorophenyl)acetate
CID 121272908
(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 7900958
3-amino-4-[4-(2-nitrooxyethyl)phenoxy]-4-oxobutanoic acid
CID 59287668

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate?
The IUPAC name of (4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate (CID 59407386) is (4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate.
What is the SMILES notation for (4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate?
The canonical SMILES for (4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate is O=C(Cc1cccc(CCO[N+](=O)[O-])c1)Oc1ccc(O)cc1.
What is the InChIKey of (4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate?
The InChIKey is QFZDCRVWZGRGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c18-14-4-6-15(7-5-14)23-16(19)11-13-3-1-2-12(10-13)8-9-22-17(20)21/h1-7,10,18H,8-9,11H2.
What are the key properties of (4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate?
(4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate has a molecular weight of 317.30 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 2-[3-(2-nitrooxyethyl)phenyl]acetate is sourced from PubChem (CID 59407386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).