1-(1-diazoethyl)-2-nitrobenzene

C8H7N3O2 — CID 10397330

IUPAC1-(1-diazoethyl)-2-nitrobenzene
SMILESCC(=[N+]=[N-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O2/c1-6(10-9)7-4-2-3-5-8(7)11(12)13/h2-5H,1H3
InChIKeyZBNVNNVXWPVJLX-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.63
Rot. Bonds2

About 1-(1-diazoethyl)-2-nitrobenzene

1-(1-diazoethyl)-2-nitrobenzene (PubChem CID 10397330) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is 1-(1-diazoethyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(1-diazoethyl)-2-nitrobenzene
PubChem CID10397330
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name1-(1-diazoethyl)-2-nitrobenzene
SMILESCC(=[N+]=[N-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O2/c1-6(10-9)7-4-2-3-5-8(7)11(12)13/h2-5H,1H3
InChIKeyZBNVNNVXWPVJLX-UHFFFAOYSA-N
XLogP1.63
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.63
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-(1-diazoethyl)-2-nitrobenzene?
The IUPAC name of 1-(1-diazoethyl)-2-nitrobenzene (CID 10397330) is 1-(1-diazoethyl)-2-nitrobenzene.
What is the SMILES notation for 1-(1-diazoethyl)-2-nitrobenzene?
The canonical SMILES for 1-(1-diazoethyl)-2-nitrobenzene is CC(=[N+]=[N-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(1-diazoethyl)-2-nitrobenzene?
The InChIKey is ZBNVNNVXWPVJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c1-6(10-9)7-4-2-3-5-8(7)11(12)13/h2-5H,1H3.
What are the key properties of 1-(1-diazoethyl)-2-nitrobenzene?
1-(1-diazoethyl)-2-nitrobenzene has a molecular weight of 177.16 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-diazoethyl)-2-nitrobenzene is sourced from PubChem (CID 10397330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).