hypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate

C16H15ClN2O8 — CID 158124338

IUPAChypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCc1cccc(CO[N+](=O)[O-])n1.OCl
InChIInChI=1S/C16H14N2O7.ClHO/c1-11(19)25-15-8-3-2-7-14(15)16(20)23-9-12-5-4-6-13(17-12)10-24-18(21)22;1-2/h2-8H,9-10H2,1H3;2H
InChIKeyFRYZLZPJRHNCEN-UHFFFAOYSA-N
MW398.76 g/mol
LogP2.20
Rot. Bonds7

About hypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate

hypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate (PubChem CID 158124338) has the molecular formula C16H15ClN2O8 and a molecular weight of 398.76 g/mol. Its IUPAC name is hypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate.

Molecular Properties

Compound Namehypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate
PubChem CID158124338
Molecular FormulaC16H15ClN2O8
Molecular Weight398.76 g/mol
Exact Mass398.05
IUPAC Namehypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCc1cccc(CO[N+](=O)[O-])n1.OCl
InChIInChI=1S/C16H14N2O7.ClHO/c1-11(19)25-15-8-3-2-7-14(15)16(20)23-9-12-5-4-6-13(17-12)10-24-18(21)22;1-2/h2-8H,9-10H2,1H3;2H
InChIKeyFRYZLZPJRHNCEN-UHFFFAOYSA-N
XLogP2.20
TPSA138.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.76
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

(2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate
CID 2976868
[2-[2-[2-[2-(4-nitrooxybutoxy)-2-oxoethoxy]-2-oxoethoxy]-2-oxoethoxy]-2-oxoethyl] 2-acetyloxybenzoate
CID 46913438
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
[2-methyl-6-(nitrooxymethyl)-3-pyridinyl] 2-hydroxybenzoate;hydrochloride
CID 68926087
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041
ethyl 2-acetyloxybenzoate;hydrochloride
CID 168984732
[3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate
CID 57485100
[(3R,3aR,6S,6aR)-6-(2-acetyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-(nitrooxymethyl)benzoate
CID 44542788
(2,4-diaminopyrimidin-5-yl)methyl 2-acetyloxybenzoate
CID 10266892
[2-(5-nitrooxypentylcarbamoyl)phenyl] acetate
CID 69089144
[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
CID 815642
[2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate
CID 11738993

Frequently Asked Questions

What is the IUPAC name of hypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate?
The IUPAC name of hypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate (CID 158124338) is hypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate.
What is the SMILES notation for hypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate?
The canonical SMILES for hypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OCc1cccc(CO[N+](=O)[O-])n1.OCl.
What is the InChIKey of hypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate?
The InChIKey is FRYZLZPJRHNCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O7.ClHO/c1-11(19)25-15-8-3-2-7-14(15)16(20)23-9-12-5-4-6-13(17-12)10-24-18(21)22;1-2/h2-8H,9-10H2,1H3;2H.
What are the key properties of hypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate?
hypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate has a molecular weight of 398.76 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate is sourced from PubChem (CID 158124338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).