1-nitro-2-phenoxybenzene

C12H9NO3 — CID 16661

IUPAC1-nitro-2-phenoxybenzene
SMILESO=[N+]([O-])c1ccccc1Oc1ccccc1
InChIInChI=1S/C12H9NO3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H
InChIKeyVNHGETRQQSYUGZ-UHFFFAOYSA-N
MW215.21 g/mol
LogP3.39
Rot. Bonds3

About 1-nitro-2-phenoxybenzene

1-nitro-2-phenoxybenzene (PubChem CID 16661) has the molecular formula C12H9NO3 and a molecular weight of 215.21 g/mol. Its IUPAC name is 1-nitro-2-phenoxybenzene.

Molecular Properties

Compound Name1-nitro-2-phenoxybenzene
PubChem CID16661
Molecular FormulaC12H9NO3
Molecular Weight215.21 g/mol
Exact Mass215.06
IUPAC Name1-nitro-2-phenoxybenzene
SMILESO=[N+]([O-])c1ccccc1Oc1ccccc1
InChIInChI=1S/C12H9NO3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H
InChIKeyVNHGETRQQSYUGZ-UHFFFAOYSA-N
XLogP3.39
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 53.39
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-nitro-2-phenoxybenzene?
The IUPAC name of 1-nitro-2-phenoxybenzene (CID 16661) is 1-nitro-2-phenoxybenzene.
What is the SMILES notation for 1-nitro-2-phenoxybenzene?
The canonical SMILES for 1-nitro-2-phenoxybenzene is O=[N+]([O-])c1ccccc1Oc1ccccc1.
What is the InChIKey of 1-nitro-2-phenoxybenzene?
The InChIKey is VNHGETRQQSYUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H.
What are the key properties of 1-nitro-2-phenoxybenzene?
1-nitro-2-phenoxybenzene has a molecular weight of 215.21 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-phenoxybenzene is sourced from PubChem (CID 16661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).