[3-(4-nitrophenyl)oxiran-2-yl]methanol

C9H9NO4 — CID 4154137

IUPAC[3-(4-nitrophenyl)oxiran-2-yl]methanol
SMILESO=[N+]([O-])c1ccc(C2OC2CO)cc1
InChIInChI=1S/C9H9NO4/c11-5-8-9(14-8)6-1-3-7(4-2-6)10(12)13/h1-4,8-9,11H,5H2
InChIKeyTVWSYFXHQPGITR-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.03
Rot. Bonds3

About [3-(4-nitrophenyl)oxiran-2-yl]methanol

[3-(4-nitrophenyl)oxiran-2-yl]methanol (PubChem CID 4154137) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is [3-(4-nitrophenyl)oxiran-2-yl]methanol.

Molecular Properties

Compound Name[3-(4-nitrophenyl)oxiran-2-yl]methanol
PubChem CID4154137
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name[3-(4-nitrophenyl)oxiran-2-yl]methanol
SMILESO=[N+]([O-])c1ccc(C2OC2CO)cc1
InChIInChI=1S/C9H9NO4/c11-5-8-9(14-8)6-1-3-7(4-2-6)10(12)13/h1-4,8-9,11H,5H2
InChIKeyTVWSYFXHQPGITR-UHFFFAOYSA-N
XLogP1.03
TPSA75.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [3-(4-nitrophenyl)oxiran-2-yl]methanol?
The IUPAC name of [3-(4-nitrophenyl)oxiran-2-yl]methanol (CID 4154137) is [3-(4-nitrophenyl)oxiran-2-yl]methanol.
What is the SMILES notation for [3-(4-nitrophenyl)oxiran-2-yl]methanol?
The canonical SMILES for [3-(4-nitrophenyl)oxiran-2-yl]methanol is O=[N+]([O-])c1ccc(C2OC2CO)cc1.
What is the InChIKey of [3-(4-nitrophenyl)oxiran-2-yl]methanol?
The InChIKey is TVWSYFXHQPGITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c11-5-8-9(14-8)6-1-3-7(4-2-6)10(12)13/h1-4,8-9,11H,5H2.
What are the key properties of [3-(4-nitrophenyl)oxiran-2-yl]methanol?
[3-(4-nitrophenyl)oxiran-2-yl]methanol has a molecular weight of 195.17 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-nitrophenyl)oxiran-2-yl]methanol is sourced from PubChem (CID 4154137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).