2-nitro-1-[[(2S)-(214C)oxiran-2-yl]methyl]imidazole

C6H7N3O3 — CID 10844893

IUPAC2-nitro-1-[[(2S)-(214C)oxiran-2-yl]methyl]imidazole
SMILESO=[N+]([O-])c1nccn1C[14C@H]1CO1
InChIInChI=1S/C6H7N3O3/c10-9(11)6-7-1-2-8(6)3-5-4-12-5/h1-2,5H,3-4H2/t5-/m0/s1/i5+2
InChIKeySYFMSLVOHQZYEB-YDUYVQCESA-N
MW171.13 g/mol
LogP0.19
Rot. Bonds3

About 2-nitro-1-[[(2S)-(214C)oxiran-2-yl]methyl]imidazole

2-nitro-1-[[(2S)-(214C)oxiran-2-yl]methyl]imidazole (PubChem CID 10844893) has the molecular formula C6H7N3O3 and a molecular weight of 171.13 g/mol. Its IUPAC name is 2-nitro-1-[[(2S)-(214C)oxiran-2-yl]methyl]imidazole.

Molecular Properties

Compound Name2-nitro-1-[[(2S)-(214C)oxiran-2-yl]methyl]imidazole
PubChem CID10844893
Molecular FormulaC6H7N3O3
Molecular Weight171.13 g/mol
Exact Mass171.05
IUPAC Name2-nitro-1-[[(2S)-(214C)oxiran-2-yl]methyl]imidazole
SMILESO=[N+]([O-])c1nccn1C[14C@H]1CO1
InChIInChI=1S/C6H7N3O3/c10-9(11)6-7-1-2-8(6)3-5-4-12-5/h1-2,5H,3-4H2/t5-/m0/s1/i5+2
InChIKeySYFMSLVOHQZYEB-YDUYVQCESA-N
XLogP0.19
TPSA73.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.13
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-[[(2S)-(214C)oxiran-2-yl]methyl]imidazole?
The IUPAC name of 2-nitro-1-[[(2S)-(214C)oxiran-2-yl]methyl]imidazole (CID 10844893) is 2-nitro-1-[[(2S)-(214C)oxiran-2-yl]methyl]imidazole.
What is the SMILES notation for 2-nitro-1-[[(2S)-(214C)oxiran-2-yl]methyl]imidazole?
The canonical SMILES for 2-nitro-1-[[(2S)-(214C)oxiran-2-yl]methyl]imidazole is O=[N+]([O-])c1nccn1C[14C@H]1CO1.
What is the InChIKey of 2-nitro-1-[[(2S)-(214C)oxiran-2-yl]methyl]imidazole?
The InChIKey is SYFMSLVOHQZYEB-YDUYVQCESA-N. The full InChI is InChI=1S/C6H7N3O3/c10-9(11)6-7-1-2-8(6)3-5-4-12-5/h1-2,5H,3-4H2/t5-/m0/s1/i5+2.
What are the key properties of 2-nitro-1-[[(2S)-(214C)oxiran-2-yl]methyl]imidazole?
2-nitro-1-[[(2S)-(214C)oxiran-2-yl]methyl]imidazole has a molecular weight of 171.13 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-[[(2S)-(214C)oxiran-2-yl]methyl]imidazole is sourced from PubChem (CID 10844893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).