tert-butyl N-(6-chloro-1-hydroxy-4-methylpyridin-1-ium-3-yl)carbamate

C11H16ClN2O3+ — CID 59355563

IUPACtert-butyl N-(6-chloro-1-hydroxy-4-methylpyridin-1-ium-3-yl)carbamate
SMILESCc1cc(Cl)[n+](O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H15ClN2O3/c1-7-5-9(12)14(16)6-8(7)13-10(15)17-11(2,3)4/h5-6H,1-4H3,(H-,13,15,16)/p+1
InChIKeySQDZZGFOAXQJRV-UHFFFAOYSA-O
MW259.71 g/mol
LogP2.52
Rot. Bonds1

About tert-butyl N-(6-chloro-1-hydroxy-4-methylpyridin-1-ium-3-yl)carbamate

tert-butyl N-(6-chloro-1-hydroxy-4-methylpyridin-1-ium-3-yl)carbamate (PubChem CID 59355563) has the molecular formula C11H16ClN2O3+ and a molecular weight of 259.71 g/mol. Its IUPAC name is tert-butyl N-(6-chloro-1-hydroxy-4-methylpyridin-1-ium-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(6-chloro-1-hydroxy-4-methylpyridin-1-ium-3-yl)carbamate
PubChem CID59355563
Molecular FormulaC11H16ClN2O3+
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Nametert-butyl N-(6-chloro-1-hydroxy-4-methylpyridin-1-ium-3-yl)carbamate
SMILESCc1cc(Cl)[n+](O)cc1NC(=O)OC(C)(C)C
InChIInChI=1S/C11H15ClN2O3/c1-7-5-9(12)14(16)6-8(7)13-10(15)17-11(2,3)4/h5-6H,1-4H3,(H-,13,15,16)/p+1
InChIKeySQDZZGFOAXQJRV-UHFFFAOYSA-O
XLogP2.52
TPSA62.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-chloro-1-hydroxy-4-methylpyridin-1-ium-3-yl)carbamate?
The IUPAC name of tert-butyl N-(6-chloro-1-hydroxy-4-methylpyridin-1-ium-3-yl)carbamate (CID 59355563) is tert-butyl N-(6-chloro-1-hydroxy-4-methylpyridin-1-ium-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(6-chloro-1-hydroxy-4-methylpyridin-1-ium-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(6-chloro-1-hydroxy-4-methylpyridin-1-ium-3-yl)carbamate is Cc1cc(Cl)[n+](O)cc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(6-chloro-1-hydroxy-4-methylpyridin-1-ium-3-yl)carbamate?
The InChIKey is SQDZZGFOAXQJRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15ClN2O3/c1-7-5-9(12)14(16)6-8(7)13-10(15)17-11(2,3)4/h5-6H,1-4H3,(H-,13,15,16)/p+1.
What are the key properties of tert-butyl N-(6-chloro-1-hydroxy-4-methylpyridin-1-ium-3-yl)carbamate?
tert-butyl N-(6-chloro-1-hydroxy-4-methylpyridin-1-ium-3-yl)carbamate has a molecular weight of 259.71 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-chloro-1-hydroxy-4-methylpyridin-1-ium-3-yl)carbamate is sourced from PubChem (CID 59355563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).