methyl 5-nitro-2-(oxiran-2-yl)benzoate

C10H9NO5 — CID 10900226

IUPACmethyl 5-nitro-2-(oxiran-2-yl)benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C1CO1
InChIInChI=1S/C10H9NO5/c1-15-10(12)8-4-6(11(13)14)2-3-7(8)9-5-16-9/h2-4,9H,5H2,1H3
InChIKeyLTPKRMGSRGTVRQ-UHFFFAOYSA-N
MW223.18 g/mol
LogP1.45
Rot. Bonds3

About methyl 5-nitro-2-(oxiran-2-yl)benzoate

methyl 5-nitro-2-(oxiran-2-yl)benzoate (PubChem CID 10900226) has the molecular formula C10H9NO5 and a molecular weight of 223.18 g/mol. Its IUPAC name is methyl 5-nitro-2-(oxiran-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-nitro-2-(oxiran-2-yl)benzoate
PubChem CID10900226
Molecular FormulaC10H9NO5
Molecular Weight223.18 g/mol
Exact Mass223.05
IUPAC Namemethyl 5-nitro-2-(oxiran-2-yl)benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C1CO1
InChIInChI=1S/C10H9NO5/c1-15-10(12)8-4-6(11(13)14)2-3-7(8)9-5-16-9/h2-4,9H,5H2,1H3
InChIKeyLTPKRMGSRGTVRQ-UHFFFAOYSA-N
XLogP1.45
TPSA81.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.18
LogP ≤ 51.45
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 methyl 5-nitro-2-(oxiran-2-yl)benzoate?
The IUPAC name of methyl 5-nitro-2-(oxiran-2-yl)benzoate (CID 10900226) is methyl 5-nitro-2-(oxiran-2-yl)benzoate.
What is the SMILES notation for methyl 5-nitro-2-(oxiran-2-yl)benzoate?
The canonical SMILES for methyl 5-nitro-2-(oxiran-2-yl)benzoate is COC(=O)c1cc([N+](=O)[O-])ccc1C1CO1.
What is the InChIKey of methyl 5-nitro-2-(oxiran-2-yl)benzoate?
The InChIKey is LTPKRMGSRGTVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO5/c1-15-10(12)8-4-6(11(13)14)2-3-7(8)9-5-16-9/h2-4,9H,5H2,1H3.
What are the key properties of methyl 5-nitro-2-(oxiran-2-yl)benzoate?
methyl 5-nitro-2-(oxiran-2-yl)benzoate has a molecular weight of 223.18 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-2-(oxiran-2-yl)benzoate is sourced from PubChem (CID 10900226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).