potassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate

C11H15KN2O7S — CID 5334112

IUPACpotassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate
SMILESCc1ccc(OCC(O)CN(C)S(=O)(=O)[O-])c([N+](=O)[O-])c1.[K+]
InChIInChI=1S/C11H16N2O7S.K/c1-8-3-4-11(10(5-8)13(15)16)20-7-9(14)6-12(2)21(17,18)19;/h3-5,9,14H,6-7H2,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyQSWLMPOSYINIIA-UHFFFAOYSA-M
MW358.41 g/mol
LogP-2.96
Rot. Bonds7

About potassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate

potassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate (PubChem CID 5334112) has the molecular formula C11H15KN2O7S and a molecular weight of 358.41 g/mol. Its IUPAC name is potassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate.

Molecular Properties

Compound Namepotassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate
PubChem CID5334112
Molecular FormulaC11H15KN2O7S
Molecular Weight358.41 g/mol
Exact Mass358.02
IUPAC Namepotassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate
SMILESCc1ccc(OCC(O)CN(C)S(=O)(=O)[O-])c([N+](=O)[O-])c1.[K+]
InChIInChI=1S/C11H16N2O7S.K/c1-8-3-4-11(10(5-8)13(15)16)20-7-9(14)6-12(2)21(17,18)19;/h3-5,9,14H,6-7H2,1-2H3,(H,17,18,19);/q;+1/p-1
InChIKeyQSWLMPOSYINIIA-UHFFFAOYSA-M
XLogP-2.96
TPSA133.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 5-2.96
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol
CID 115870896
2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide
CID 65013123
4-methyl-2-nitro-1-octoxybenzene
CID 11708750
1-(4-fluoro-2-nitrophenoxy)-3-(4-methylphenoxy)propan-2-ol
CID 109415795
1-[(2R)-2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidin-1-ium-4-carboxamide
CID 6926944
1-amino-3-(5-methyl-2-nitrophenoxy)propan-2-ol
CID 24701939
1-(2-ethylhexoxy)-4-methyl-2-nitrobenzene
CID 90285716
3,3,3-trifluoro-2-[(4-methyl-2-nitrophenoxy)methyl]propanenitrile
CID 103368368
1-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]piperidine-4-carboxamide
CID 2809886
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-N-methylsulfamate
CID 3706704
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-methyl-2-nitrobenzene
CID 65016473

Frequently Asked Questions

What is the IUPAC name of potassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate?
The IUPAC name of potassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate (CID 5334112) is potassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate.
What is the SMILES notation for potassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate?
The canonical SMILES for potassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate is Cc1ccc(OCC(O)CN(C)S(=O)(=O)[O-])c([N+](=O)[O-])c1.[K+].
What is the InChIKey of potassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate?
The InChIKey is QSWLMPOSYINIIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16N2O7S.K/c1-8-3-4-11(10(5-8)13(15)16)20-7-9(14)6-12(2)21(17,18)19;/h3-5,9,14H,6-7H2,1-2H3,(H,17,18,19);/q;+1/p-1.
What are the key properties of potassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate?
potassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate has a molecular weight of 358.41 g/mol, XLogP of -2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-[2-hydroxy-3-(4-methyl-2-nitrophenoxy)propyl]-N-methylsulfamate is sourced from PubChem (CID 5334112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).