1-(2-diazoethyl)-2-nitrobenzene

C8H7N3O2 — CID 54383408

IUPAC1-(2-diazoethyl)-2-nitrobenzene
SMILES[N-]=[N+]=CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O2/c9-10-6-5-7-3-1-2-4-8(7)11(12)13/h1-4,6H,5H2
InChIKeyVBNYBXGLDPZHFF-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.44
Rot. Bonds3

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

1-(2-diazoethyl)-2-nitrobenzene (PubChem CID 54383408) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is 1-(2-diazoethyl)-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-diazoethyl)-2-nitrobenzene
PubChem CID54383408
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name1-(2-diazoethyl)-2-nitrobenzene
SMILES[N-]=[N+]=CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O2/c9-10-6-5-7-3-1-2-4-8(7)11(12)13/h1-4,6H,5H2
InChIKeyVBNYBXGLDPZHFF-UHFFFAOYSA-N
XLogP1.44
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.44
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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Related Compounds

1-(4-diazobutyl)-2-nitrobenzene
CID 54493159
(2-nitrophenyl)methanol
CID 11923
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
(Z)-2-amino-4-(2-nitrophenyl)but-2-enoic acid
CID 138688125
1-nitro-2-(2,2,2-tribromoethyl)benzene
CID 142647889
methanol;(2-nitrophenyl)methanol
CID 70046885
2-[(2-nitrophenyl)methyl]phenol
CID 22062598
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
(2-nitrophenyl)methyl thiohypofluorite
CID 156702153
3-(2-nitrophenyl)propan-1-amine
CID 15715793
(2-nitrophenyl)methyl carbamate
CID 21490181

Frequently Asked Questions

What is the IUPAC name of 1-(2-diazoethyl)-2-nitrobenzene?
The IUPAC name of 1-(2-diazoethyl)-2-nitrobenzene (CID 54383408) is 1-(2-diazoethyl)-2-nitrobenzene.
What is the SMILES notation for 1-(2-diazoethyl)-2-nitrobenzene?
The canonical SMILES for 1-(2-diazoethyl)-2-nitrobenzene is [N-]=[N+]=CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-diazoethyl)-2-nitrobenzene?
The InChIKey is VBNYBXGLDPZHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c9-10-6-5-7-3-1-2-4-8(7)11(12)13/h1-4,6H,5H2.
What are the key properties of 1-(2-diazoethyl)-2-nitrobenzene?
1-(2-diazoethyl)-2-nitrobenzene has a molecular weight of 177.16 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-diazoethyl)-2-nitrobenzene is sourced from PubChem (CID 54383408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).