(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl methanesulfonate

C8H11N3O6S — CID 23081519

IUPAC(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl methanesulfonate
SMILESCC1(COS(C)(=O)=O)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C8H11N3O6S/c1-8(5-16-18(2,14)15)4-10-3-6(11(12)13)9-7(10)17-8/h3H,4-5H2,1-2H3
InChIKeyNDZJCFFDADOPRA-UHFFFAOYSA-N
MW277.26 g/mol
LogP-0.08
Rot. Bonds4

About (2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl methanesulfonate

(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl methanesulfonate (PubChem CID 23081519) has the molecular formula C8H11N3O6S and a molecular weight of 277.26 g/mol. Its IUPAC name is (2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl methanesulfonate
PubChem CID23081519
Molecular FormulaC8H11N3O6S
Molecular Weight277.26 g/mol
Exact Mass277.04
IUPAC Name(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl methanesulfonate
SMILESCC1(COS(C)(=O)=O)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C8H11N3O6S/c1-8(5-16-18(2,14)15)4-10-3-6(11(12)13)9-7(10)17-8/h3H,4-5H2,1-2H3
InChIKeyNDZJCFFDADOPRA-UHFFFAOYSA-N
XLogP-0.08
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl methanesulfonate?
The IUPAC name of (2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl methanesulfonate (CID 23081519) is (2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl methanesulfonate.
What is the SMILES notation for (2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl methanesulfonate?
The canonical SMILES for (2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl methanesulfonate is CC1(COS(C)(=O)=O)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of (2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl methanesulfonate?
The InChIKey is NDZJCFFDADOPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O6S/c1-8(5-16-18(2,14)15)4-10-3-6(11(12)13)9-7(10)17-8/h3H,4-5H2,1-2H3.
What are the key properties of (2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl methanesulfonate?
(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl methanesulfonate has a molecular weight of 277.26 g/mol, XLogP of -0.08, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl methanesulfonate is sourced from PubChem (CID 23081519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).