[2-methyl-3-(nitrooxymethyl)-4-pyridinyl] 2-hydroxybenzoate;hydrochloride

C14H13ClN2O6 — CID 68927456

IUPAC[2-methyl-3-(nitrooxymethyl)-4-pyridinyl] 2-hydroxybenzoate;hydrochloride
SMILESCc1nccc(OC(=O)c2ccccc2O)c1CO[N+](=O)[O-].Cl
InChIInChI=1S/C14H12N2O6.ClH/c1-9-11(8-21-16(19)20)13(6-7-15-9)22-14(18)10-4-2-3-5-12(10)17;/h2-7,17H,8H2,1H3;1H
InChIKeyNCQJMPKQLMPNKE-UHFFFAOYSA-N
MW340.72 g/mol
LogP2.44
Rot. Bonds5

About [2-methyl-3-(nitrooxymethyl)-4-pyridinyl] 2-hydroxybenzoate;hydrochloride

[2-methyl-3-(nitrooxymethyl)-4-pyridinyl] 2-hydroxybenzoate;hydrochloride (PubChem CID 68927456) has the molecular formula C14H13ClN2O6 and a molecular weight of 340.72 g/mol. Its IUPAC name is [2-methyl-3-(nitrooxymethyl)-4-pyridinyl] 2-hydroxybenzoate;hydrochloride.

Molecular Properties

Compound Name[2-methyl-3-(nitrooxymethyl)-4-pyridinyl] 2-hydroxybenzoate;hydrochloride
PubChem CID68927456
Molecular FormulaC14H13ClN2O6
Molecular Weight340.72 g/mol
Exact Mass340.05
IUPAC Name[2-methyl-3-(nitrooxymethyl)-4-pyridinyl] 2-hydroxybenzoate;hydrochloride
SMILESCc1nccc(OC(=O)c2ccccc2O)c1CO[N+](=O)[O-].Cl
InChIInChI=1S/C14H12N2O6.ClH/c1-9-11(8-21-16(19)20)13(6-7-15-9)22-14(18)10-4-2-3-5-12(10)17;/h2-7,17H,8H2,1H3;1H
InChIKeyNCQJMPKQLMPNKE-UHFFFAOYSA-N
XLogP2.44
TPSA111.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.72
LogP ≤ 52.44
H-Bond Donors ≤ 51
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-6-(nitrooxymethyl)-3-pyridinyl] 2-hydroxybenzoate;hydrochloride
CID 68926087
(2-methyl-3-pyridinyl)methyl nitrate
CID 173165609
(2,4-dihydroxyphenyl) 2-hydroxybenzoate
CID 69048208
sodium 2-(2-hydroxybenzoyl)oxybenzoate
CID 23662396
[2-methyl-5-(nitrooxymethyl)-1H-pyridin-2-yl] 2-hydroxybenzoate;hydrochloride
CID 68922516
[2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate
CID 18984257
[2-(nitrooxymethyl)phenyl] 4-hydroxybenzoate
CID 141055825
3-(2-hydroxybenzoyl)oxy-2-methylbenzoic acid
CID 129189954
[4-[(E)-2-hydroxy-3-(4-nitrooxybutoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-hydroxybenzoate
CID 69383457
naphthalen-1-yl 2-hydroxybenzoate
CID 504536
hypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate
CID 158124338
[3-(nitrooxymethyl)phenyl] 2-methoxybenzoate
CID 144902850

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(nitrooxymethyl)-4-pyridinyl] 2-hydroxybenzoate;hydrochloride?
The IUPAC name of [2-methyl-3-(nitrooxymethyl)-4-pyridinyl] 2-hydroxybenzoate;hydrochloride (CID 68927456) is [2-methyl-3-(nitrooxymethyl)-4-pyridinyl] 2-hydroxybenzoate;hydrochloride.
What is the SMILES notation for [2-methyl-3-(nitrooxymethyl)-4-pyridinyl] 2-hydroxybenzoate;hydrochloride?
The canonical SMILES for [2-methyl-3-(nitrooxymethyl)-4-pyridinyl] 2-hydroxybenzoate;hydrochloride is Cc1nccc(OC(=O)c2ccccc2O)c1CO[N+](=O)[O-].Cl.
What is the InChIKey of [2-methyl-3-(nitrooxymethyl)-4-pyridinyl] 2-hydroxybenzoate;hydrochloride?
The InChIKey is NCQJMPKQLMPNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6.ClH/c1-9-11(8-21-16(19)20)13(6-7-15-9)22-14(18)10-4-2-3-5-12(10)17;/h2-7,17H,8H2,1H3;1H.
What are the key properties of [2-methyl-3-(nitrooxymethyl)-4-pyridinyl] 2-hydroxybenzoate;hydrochloride?
[2-methyl-3-(nitrooxymethyl)-4-pyridinyl] 2-hydroxybenzoate;hydrochloride has a molecular weight of 340.72 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(nitrooxymethyl)-4-pyridinyl] 2-hydroxybenzoate;hydrochloride is sourced from PubChem (CID 68927456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).