1-[diazo(phenyl)methyl]-4-nitrobenzene

C13H9N3O2 — CID 13000852

IUPAC1-[diazo(phenyl)methyl]-4-nitrobenzene
SMILES[N-]=[N+]=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9N3O2/c14-15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)16(17)18/h1-9H
InChIKeyCUNMNZCHJMGUQX-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.66
Rot. Bonds3

About 1-[diazo(phenyl)methyl]-4-nitrobenzene

1-[diazo(phenyl)methyl]-4-nitrobenzene (PubChem CID 13000852) has the molecular formula C13H9N3O2 and a molecular weight of 239.23 g/mol. Its IUPAC name is 1-[diazo(phenyl)methyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[diazo(phenyl)methyl]-4-nitrobenzene
PubChem CID13000852
Molecular FormulaC13H9N3O2
Molecular Weight239.23 g/mol
Exact Mass239.07
IUPAC Name1-[diazo(phenyl)methyl]-4-nitrobenzene
SMILES[N-]=[N+]=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9N3O2/c14-15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)16(17)18/h1-9H
InChIKeyCUNMNZCHJMGUQX-UHFFFAOYSA-N
XLogP2.66
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-[diazo(phenyl)methyl]-4-nitrobenzene?
The IUPAC name of 1-[diazo(phenyl)methyl]-4-nitrobenzene (CID 13000852) is 1-[diazo(phenyl)methyl]-4-nitrobenzene.
What is the SMILES notation for 1-[diazo(phenyl)methyl]-4-nitrobenzene?
The canonical SMILES for 1-[diazo(phenyl)methyl]-4-nitrobenzene is [N-]=[N+]=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[diazo(phenyl)methyl]-4-nitrobenzene?
The InChIKey is CUNMNZCHJMGUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2/c14-15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)16(17)18/h1-9H.
What are the key properties of 1-[diazo(phenyl)methyl]-4-nitrobenzene?
1-[diazo(phenyl)methyl]-4-nitrobenzene has a molecular weight of 239.23 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[diazo(phenyl)methyl]-4-nitrobenzene is sourced from PubChem (CID 13000852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).