2-(3-nitro-4-phenylmethoxyphenyl)oxirane

C15H13NO4 — CID 10956611

IUPAC2-(3-nitro-4-phenylmethoxyphenyl)oxirane
SMILESO=[N+]([O-])c1cc(C2CO2)ccc1OCc1ccccc1
InChIInChI=1S/C15H13NO4/c17-16(18)13-8-12(15-10-20-15)6-7-14(13)19-9-11-4-2-1-3-5-11/h1-8,15H,9-10H2
InChIKeyMOGUBMMGIJLRHQ-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.25
Rot. Bonds5

About 2-(3-nitro-4-phenylmethoxyphenyl)oxirane

2-(3-nitro-4-phenylmethoxyphenyl)oxirane (PubChem CID 10956611) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-(3-nitro-4-phenylmethoxyphenyl)oxirane.

Molecular Properties

Compound Name2-(3-nitro-4-phenylmethoxyphenyl)oxirane
PubChem CID10956611
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name2-(3-nitro-4-phenylmethoxyphenyl)oxirane
SMILESO=[N+]([O-])c1cc(C2CO2)ccc1OCc1ccccc1
InChIInChI=1S/C15H13NO4/c17-16(18)13-8-12(15-10-20-15)6-7-14(13)19-9-11-4-2-1-3-5-11/h1-8,15H,9-10H2
InChIKeyMOGUBMMGIJLRHQ-UHFFFAOYSA-N
XLogP3.25
TPSA64.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.25
H-Bond Donors ≤ 50
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

Fluorodifen
CID 27295
1-Methoxy-4-methyl-2-nitrobenzene
CID 67058
4-Nitrobenzyl phenyl ether
CID 99674
1-(4-Butoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 245951
{4-[(3-Nitrobenzyl)oxy]phenyl}methanol
CID 894319
2-Nitrophenyl P-tolyl ether
CID 3377310
1-Methoxy-2-nitro-4-phenylbenzene
CID 615238
1-{2-[2-(2-Methoxyphenoxy)ethoxy]ethoxy}-4-methyl-2-nitrobenzene
CID 2284551
4-Allyl-2-methoxy-1-{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy}benzene
CID 2285721
Benzyl 2-nitrophenyl ether
CID 736266
{4-[(4-Nitrobenzyl)oxy]phenyl}methanol
CID 2775042
1-(4-Methoxyphenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 2775271

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitro-4-phenylmethoxyphenyl)oxirane?
The IUPAC name of 2-(3-nitro-4-phenylmethoxyphenyl)oxirane (CID 10956611) is 2-(3-nitro-4-phenylmethoxyphenyl)oxirane.
What is the SMILES notation for 2-(3-nitro-4-phenylmethoxyphenyl)oxirane?
The canonical SMILES for 2-(3-nitro-4-phenylmethoxyphenyl)oxirane is O=[N+]([O-])c1cc(C2CO2)ccc1OCc1ccccc1.
What is the InChIKey of 2-(3-nitro-4-phenylmethoxyphenyl)oxirane?
The InChIKey is MOGUBMMGIJLRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c17-16(18)13-8-12(15-10-20-15)6-7-14(13)19-9-11-4-2-1-3-5-11/h1-8,15H,9-10H2.
What are the key properties of 2-(3-nitro-4-phenylmethoxyphenyl)oxirane?
2-(3-nitro-4-phenylmethoxyphenyl)oxirane has a molecular weight of 271.27 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitro-4-phenylmethoxyphenyl)oxirane is sourced from PubChem (CID 10956611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).