1-[3-(4-nitrophenyl)oxiran-2-yl]ethanol

C10H11NO4 — CID 86766831

IUPAC1-[3-(4-nitrophenyl)oxiran-2-yl]ethanol
SMILESCC(O)C1OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4/c1-6(12)9-10(15-9)7-2-4-8(5-3-7)11(13)14/h2-6,9-10,12H,1H3
InChIKeyJJCCOSGFCNSZRR-UHFFFAOYSA-N
MW209.20 g/mol
LogP1.42
Rot. Bonds3

About 1-[3-(4-nitrophenyl)oxiran-2-yl]ethanol

1-[3-(4-nitrophenyl)oxiran-2-yl]ethanol (PubChem CID 86766831) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is 1-[3-(4-nitrophenyl)oxiran-2-yl]ethanol.

Molecular Properties

Compound Name1-[3-(4-nitrophenyl)oxiran-2-yl]ethanol
PubChem CID86766831
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name1-[3-(4-nitrophenyl)oxiran-2-yl]ethanol
SMILESCC(O)C1OC1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11NO4/c1-6(12)9-10(15-9)7-2-4-8(5-3-7)11(13)14/h2-6,9-10,12H,1H3
InChIKeyJJCCOSGFCNSZRR-UHFFFAOYSA-N
XLogP1.42
TPSA75.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.42
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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Related Compounds

Benzenemethanol, 4-nitro-, 1-acetate
CID 12094
(R)-2-(4-Nitrophenyl)oxirane
CID 1237170
2-(4-Nitrophenyl)oxirane
CID 92228
1-(4-Nitrophenyl)glycerol
CID 102764
(1S)-1-(4-nitrophenyl)ethan-1-ol
CID 9815318
Methyl 4-nitrobenzyl ether
CID 316176
4-Nitro-alpha-(nitromethyl)benzenemethanol
CID 10867584
(S)-2-(4-Nitrophenyl)oxirane
CID 1237169
Oxiranemethanol, 3-(4-nitrophenyl)-, trans-(-)-
CID 160599
1-(4-Nitrophenyl)ethan-1-ol
CID 592376
1-(4-Nitrophenyl)ethane-1,2-diol
CID 4117200
2-Oxiranemethanol, 3-(4-nitrophenyl)-
CID 4154137

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-nitrophenyl)oxiran-2-yl]ethanol?
The IUPAC name of 1-[3-(4-nitrophenyl)oxiran-2-yl]ethanol (CID 86766831) is 1-[3-(4-nitrophenyl)oxiran-2-yl]ethanol.
What is the SMILES notation for 1-[3-(4-nitrophenyl)oxiran-2-yl]ethanol?
The canonical SMILES for 1-[3-(4-nitrophenyl)oxiran-2-yl]ethanol is CC(O)C1OC1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[3-(4-nitrophenyl)oxiran-2-yl]ethanol?
The InChIKey is JJCCOSGFCNSZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4/c1-6(12)9-10(15-9)7-2-4-8(5-3-7)11(13)14/h2-6,9-10,12H,1H3.
What are the key properties of 1-[3-(4-nitrophenyl)oxiran-2-yl]ethanol?
1-[3-(4-nitrophenyl)oxiran-2-yl]ethanol has a molecular weight of 209.20 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-nitrophenyl)oxiran-2-yl]ethanol is sourced from PubChem (CID 86766831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).