1-(2-diazoethyl)-4,5-dimethoxy-2-nitrobenzene

C10H11N3O4 — CID 11770485

IUPAC1-(2-diazoethyl)-4,5-dimethoxy-2-nitrobenzene
SMILESCOc1cc(CC=[N+]=[N-])c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H11N3O4/c1-16-9-5-7(3-4-12-11)8(13(14)15)6-10(9)17-2/h4-6H,3H2,1-2H3
InChIKeyHVHIMAKTAMTDCU-UHFFFAOYSA-N
MW237.22 g/mol
LogP1.46
Rot. Bonds5

About 1-(2-diazoethyl)-4,5-dimethoxy-2-nitrobenzene

1-(2-diazoethyl)-4,5-dimethoxy-2-nitrobenzene (PubChem CID 11770485) has the molecular formula C10H11N3O4 and a molecular weight of 237.22 g/mol. Its IUPAC name is 1-(2-diazoethyl)-4,5-dimethoxy-2-nitrobenzene.

Molecular Properties

Compound Name1-(2-diazoethyl)-4,5-dimethoxy-2-nitrobenzene
PubChem CID11770485
Molecular FormulaC10H11N3O4
Molecular Weight237.22 g/mol
Exact Mass237.07
IUPAC Name1-(2-diazoethyl)-4,5-dimethoxy-2-nitrobenzene
SMILESCOc1cc(CC=[N+]=[N-])c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H11N3O4/c1-16-9-5-7(3-4-12-11)8(13(14)15)6-10(9)17-2/h4-6H,3H2,1-2H3
InChIKeyHVHIMAKTAMTDCU-UHFFFAOYSA-N
XLogP1.46
TPSA98.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2-diazoethyl)-4,5-dimethoxy-2-nitrobenzene?
The IUPAC name of 1-(2-diazoethyl)-4,5-dimethoxy-2-nitrobenzene (CID 11770485) is 1-(2-diazoethyl)-4,5-dimethoxy-2-nitrobenzene.
What is the SMILES notation for 1-(2-diazoethyl)-4,5-dimethoxy-2-nitrobenzene?
The canonical SMILES for 1-(2-diazoethyl)-4,5-dimethoxy-2-nitrobenzene is COc1cc(CC=[N+]=[N-])c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(2-diazoethyl)-4,5-dimethoxy-2-nitrobenzene?
The InChIKey is HVHIMAKTAMTDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4/c1-16-9-5-7(3-4-12-11)8(13(14)15)6-10(9)17-2/h4-6H,3H2,1-2H3.
What are the key properties of 1-(2-diazoethyl)-4,5-dimethoxy-2-nitrobenzene?
1-(2-diazoethyl)-4,5-dimethoxy-2-nitrobenzene has a molecular weight of 237.22 g/mol, XLogP of 1.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-diazoethyl)-4,5-dimethoxy-2-nitrobenzene is sourced from PubChem (CID 11770485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).