oxiran-2-ylmethyl 2-nitrobenzoate

C10H9NO5 — CID 23069351

IUPACoxiran-2-ylmethyl 2-nitrobenzoate
SMILESO=C(OCC1CO1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO5/c12-10(16-6-7-5-15-7)8-3-1-2-4-9(8)11(13)14/h1-4,7H,5-6H2
InChIKeyATZBCBMQGRFLSU-UHFFFAOYSA-N
MW223.18 g/mol
LogP1.15
Rot. Bonds4

About oxiran-2-ylmethyl 2-nitrobenzoate

oxiran-2-ylmethyl 2-nitrobenzoate (PubChem CID 23069351) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is oxiran-2-ylmethyl 2-nitrobenzoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl 2-nitrobenzoate
PubChem CID23069351
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Nameoxiran-2-ylmethyl 2-nitrobenzoate
SMILESO=C(OCC1CO1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H9NO5/c12-10(16-6-7-5-15-7)8-3-1-2-4-9(8)11(13)14/h1-4,7H,5-6H2
InChIKeyATZBCBMQGRFLSU-UHFFFAOYSA-N
XLogP1.15
TPSA81.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.15
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 oxiran-2-ylmethyl 2-nitrobenzoate?
The IUPAC name of oxiran-2-ylmethyl 2-nitrobenzoate (CID 23069351) is oxiran-2-ylmethyl 2-nitrobenzoate.
What is the SMILES notation for oxiran-2-ylmethyl 2-nitrobenzoate?
The canonical SMILES for oxiran-2-ylmethyl 2-nitrobenzoate is O=C(OCC1CO1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of oxiran-2-ylmethyl 2-nitrobenzoate?
The InChIKey is ATZBCBMQGRFLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5/c12-10(16-6-7-5-15-7)8-3-1-2-4-9(8)11(13)14/h1-4,7H,5-6H2.
What are the key properties of oxiran-2-ylmethyl 2-nitrobenzoate?
oxiran-2-ylmethyl 2-nitrobenzoate has a molecular weight of 223.18 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl 2-nitrobenzoate is sourced from PubChem (CID 23069351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).