[2-methyl-5-(nitrooxymethyl)-1H-pyridin-2-yl] 2-hydroxybenzoate;hydrochloride

C14H15ClN2O6 — CID 68922516

IUPAC[2-methyl-5-(nitrooxymethyl)-1H-pyridin-2-yl] 2-hydroxybenzoate;hydrochloride
SMILESCC1(OC(=O)c2ccccc2O)C=CC(CO[N+](=O)[O-])=CN1.Cl
InChIInChI=1S/C14H14N2O6.ClH/c1-14(7-6-10(8-15-14)9-21-16(19)20)22-13(18)11-4-2-3-5-12(11)17;/h2-8,15,17H,9H2,1H3;1H
InChIKeyLZGZHBRSAWBZCN-UHFFFAOYSA-N
MW342.74 g/mol
LogP1.94
Rot. Bonds5

About [2-methyl-5-(nitrooxymethyl)-1H-pyridin-2-yl] 2-hydroxybenzoate;hydrochloride

[2-methyl-5-(nitrooxymethyl)-1H-pyridin-2-yl] 2-hydroxybenzoate;hydrochloride (PubChem CID 68922516) has the molecular formula C14H15ClN2O6 and a molecular weight of 342.74 g/mol. Its IUPAC name is [2-methyl-5-(nitrooxymethyl)-1H-pyridin-2-yl] 2-hydroxybenzoate;hydrochloride.

Molecular Properties

Compound Name[2-methyl-5-(nitrooxymethyl)-1H-pyridin-2-yl] 2-hydroxybenzoate;hydrochloride
PubChem CID68922516
Molecular FormulaC14H15ClN2O6
Molecular Weight342.74 g/mol
Exact Mass342.06
IUPAC Name[2-methyl-5-(nitrooxymethyl)-1H-pyridin-2-yl] 2-hydroxybenzoate;hydrochloride
SMILESCC1(OC(=O)c2ccccc2O)C=CC(CO[N+](=O)[O-])=CN1.Cl
InChIInChI=1S/C14H14N2O6.ClH/c1-14(7-6-10(8-15-14)9-21-16(19)20)22-13(18)11-4-2-3-5-12(11)17;/h2-8,15,17H,9H2,1H3;1H
InChIKeyLZGZHBRSAWBZCN-UHFFFAOYSA-N
XLogP1.94
TPSA110.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.74
LogP ≤ 51.94
H-Bond Donors ≤ 52
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'}

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Related Compounds

[2-methyl-3-(nitrooxymethyl)-4-pyridinyl] 2-hydroxybenzoate;hydrochloride
CID 68927456
[2-methyl-6-(nitrooxymethyl)-3-pyridinyl] 2-hydroxybenzoate;hydrochloride
CID 68926087
[2-methyl-3-(nitrooxymethyl)-1H-pyridin-2-yl] 2-acetyloxybenzoate
CID 68922480
2-[(2-hydroxybenzoyl)amino]ethyl nitrate
CID 23176246
(2-hydroxybenzoyl) 3,5-dinitrobenzoate
CID 88841361
hexyl 2-hydroxybenzoate
CID 22629
icosyl 2-hydroxybenzoate
CID 19044963
hexacosyl 2-hydroxybenzoate
CID 19044965
[3-(nitrooxymethyl)-2-pyridinyl]methyl 2-(2-oxopropyl)benzoate
CID 10134411
docosyl 2-hydroxybenzoate;2-hydroxybenzoic acid
CID 67727649
ethane;(2-hydroxybenzoyl)oxymethyl 2-hydroxybenzoate;methane
CID 159507892
docosane;2-hydroxybenzoic acid
CID 161423500

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(nitrooxymethyl)-1H-pyridin-2-yl] 2-hydroxybenzoate;hydrochloride?
The IUPAC name of [2-methyl-5-(nitrooxymethyl)-1H-pyridin-2-yl] 2-hydroxybenzoate;hydrochloride (CID 68922516) is [2-methyl-5-(nitrooxymethyl)-1H-pyridin-2-yl] 2-hydroxybenzoate;hydrochloride.
What is the SMILES notation for [2-methyl-5-(nitrooxymethyl)-1H-pyridin-2-yl] 2-hydroxybenzoate;hydrochloride?
The canonical SMILES for [2-methyl-5-(nitrooxymethyl)-1H-pyridin-2-yl] 2-hydroxybenzoate;hydrochloride is CC1(OC(=O)c2ccccc2O)C=CC(CO[N+](=O)[O-])=CN1.Cl.
What is the InChIKey of [2-methyl-5-(nitrooxymethyl)-1H-pyridin-2-yl] 2-hydroxybenzoate;hydrochloride?
The InChIKey is LZGZHBRSAWBZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O6.ClH/c1-14(7-6-10(8-15-14)9-21-16(19)20)22-13(18)11-4-2-3-5-12(11)17;/h2-8,15,17H,9H2,1H3;1H.
What are the key properties of [2-methyl-5-(nitrooxymethyl)-1H-pyridin-2-yl] 2-hydroxybenzoate;hydrochloride?
[2-methyl-5-(nitrooxymethyl)-1H-pyridin-2-yl] 2-hydroxybenzoate;hydrochloride has a molecular weight of 342.74 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(nitrooxymethyl)-1H-pyridin-2-yl] 2-hydroxybenzoate;hydrochloride is sourced from PubChem (CID 68922516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).