1-(2-nitroethyl)-3-phenoxybenzene

C14H13NO3 — CID 59255170

IUPAC1-(2-nitroethyl)-3-phenoxybenzene
SMILESO=[N+]([O-])CCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C14H13NO3/c16-15(17)10-9-12-5-4-8-14(11-12)18-13-6-2-1-3-7-13/h1-8,11H,9-10H2
InChIKeyWICPADPFTAYYLR-UHFFFAOYSA-N
MW243.26 g/mol
LogP3.30
Rot. Bonds5

About 1-(2-nitroethyl)-3-phenoxybenzene

1-(2-nitroethyl)-3-phenoxybenzene (PubChem CID 59255170) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-(2-nitroethyl)-3-phenoxybenzene.

Molecular Properties

Compound Name1-(2-nitroethyl)-3-phenoxybenzene
PubChem CID59255170
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name1-(2-nitroethyl)-3-phenoxybenzene
SMILESO=[N+]([O-])CCc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C14H13NO3/c16-15(17)10-9-12-5-4-8-14(11-12)18-13-6-2-1-3-7-13/h1-8,11H,9-10H2
InChIKeyWICPADPFTAYYLR-UHFFFAOYSA-N
XLogP3.30
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-nitroethyl)-3-phenoxybenzene?
The IUPAC name of 1-(2-nitroethyl)-3-phenoxybenzene (CID 59255170) is 1-(2-nitroethyl)-3-phenoxybenzene.
What is the SMILES notation for 1-(2-nitroethyl)-3-phenoxybenzene?
The canonical SMILES for 1-(2-nitroethyl)-3-phenoxybenzene is O=[N+]([O-])CCc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 1-(2-nitroethyl)-3-phenoxybenzene?
The InChIKey is WICPADPFTAYYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c16-15(17)10-9-12-5-4-8-14(11-12)18-13-6-2-1-3-7-13/h1-8,11H,9-10H2.
What are the key properties of 1-(2-nitroethyl)-3-phenoxybenzene?
1-(2-nitroethyl)-3-phenoxybenzene has a molecular weight of 243.26 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitroethyl)-3-phenoxybenzene is sourced from PubChem (CID 59255170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).