3-methyl-1-[(5-nitro-2-pyridinyl)methyl]azetidin-3-ol;(5-nitro-2-pyridinyl)methyl methanesulfonate

C17H21N5O8S — CID 159385198

IUPAC3-methyl-1-[(5-nitro-2-pyridinyl)methyl]azetidin-3-ol;(5-nitro-2-pyridinyl)methyl methanesulfonate
SMILESCC1(O)CN(Cc2ccc([N+](=O)[O-])cn2)C1.CS(=O)(=O)OCc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C10H13N3O3.C7H8N2O5S/c1-10(14)6-12(7-10)5-8-2-3-9(4-11-8)13(15)16;1-15(12,13)14-5-6-2-3-7(4-8-6)9(10)11/h2-4,14H,5-7H2,1H3;2-4H,5H2,1H3
InChIKeyLLKDIBDONJREEI-UHFFFAOYSA-N
MW455.45 g/mol
LogP1.02
Rot. Bonds7

About 3-methyl-1-[(5-nitro-2-pyridinyl)methyl]azetidin-3-ol;(5-nitro-2-pyridinyl)methyl methanesulfonate

3-methyl-1-[(5-nitro-2-pyridinyl)methyl]azetidin-3-ol;(5-nitro-2-pyridinyl)methyl methanesulfonate (PubChem CID 159385198) has the molecular formula C17H21N5O8S and a molecular weight of 455.45 g/mol. Its IUPAC name is 3-methyl-1-[(5-nitro-2-pyridinyl)methyl]azetidin-3-ol;(5-nitro-2-pyridinyl)methyl methanesulfonate.

Molecular Properties

Compound Name3-methyl-1-[(5-nitro-2-pyridinyl)methyl]azetidin-3-ol;(5-nitro-2-pyridinyl)methyl methanesulfonate
PubChem CID159385198
Molecular FormulaC17H21N5O8S
Molecular Weight455.45 g/mol
Exact Mass455.11
IUPAC Name3-methyl-1-[(5-nitro-2-pyridinyl)methyl]azetidin-3-ol;(5-nitro-2-pyridinyl)methyl methanesulfonate
SMILESCC1(O)CN(Cc2ccc([N+](=O)[O-])cn2)C1.CS(=O)(=O)OCc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C10H13N3O3.C7H8N2O5S/c1-10(14)6-12(7-10)5-8-2-3-9(4-11-8)13(15)16;1-15(12,13)14-5-6-2-3-7(4-8-6)9(10)11/h2-4,14H,5-7H2,1H3;2-4H,5H2,1H3
InChIKeyLLKDIBDONJREEI-UHFFFAOYSA-N
XLogP1.02
TPSA178.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.45
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(5-nitro-2-pyridinyl)methyl]azetidin-3-ol;(5-nitro-2-pyridinyl)methyl methanesulfonate?
The IUPAC name of 3-methyl-1-[(5-nitro-2-pyridinyl)methyl]azetidin-3-ol;(5-nitro-2-pyridinyl)methyl methanesulfonate (CID 159385198) is 3-methyl-1-[(5-nitro-2-pyridinyl)methyl]azetidin-3-ol;(5-nitro-2-pyridinyl)methyl methanesulfonate.
What is the SMILES notation for 3-methyl-1-[(5-nitro-2-pyridinyl)methyl]azetidin-3-ol;(5-nitro-2-pyridinyl)methyl methanesulfonate?
The canonical SMILES for 3-methyl-1-[(5-nitro-2-pyridinyl)methyl]azetidin-3-ol;(5-nitro-2-pyridinyl)methyl methanesulfonate is CC1(O)CN(Cc2ccc([N+](=O)[O-])cn2)C1.CS(=O)(=O)OCc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 3-methyl-1-[(5-nitro-2-pyridinyl)methyl]azetidin-3-ol;(5-nitro-2-pyridinyl)methyl methanesulfonate?
The InChIKey is LLKDIBDONJREEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3.C7H8N2O5S/c1-10(14)6-12(7-10)5-8-2-3-9(4-11-8)13(15)16;1-15(12,13)14-5-6-2-3-7(4-8-6)9(10)11/h2-4,14H,5-7H2,1H3;2-4H,5H2,1H3.
What are the key properties of 3-methyl-1-[(5-nitro-2-pyridinyl)methyl]azetidin-3-ol;(5-nitro-2-pyridinyl)methyl methanesulfonate?
3-methyl-1-[(5-nitro-2-pyridinyl)methyl]azetidin-3-ol;(5-nitro-2-pyridinyl)methyl methanesulfonate has a molecular weight of 455.45 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(5-nitro-2-pyridinyl)methyl]azetidin-3-ol;(5-nitro-2-pyridinyl)methyl methanesulfonate is sourced from PubChem (CID 159385198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).