3-(acetyloxymethyl)-4-methoxy-2-nitrobenzenediazonium

C10H10N3O5+ — CID 134929645

IUPAC3-(acetyloxymethyl)-4-methoxy-2-nitrobenzenediazonium
SMILESCOc1ccc([N+]#N)c([N+](=O)[O-])c1COC(C)=O
InChIInChI=1S/C10H10N3O5/c1-6(14)18-5-7-9(17-2)4-3-8(12-11)10(7)13(15)16/h3-4H,5H2,1-2H3/q+1
InChIKeyLRLDVWUVSWYYIF-UHFFFAOYSA-N
MW252.21 g/mol
LogP2.15
Rot. Bonds4

About 3-(acetyloxymethyl)-4-methoxy-2-nitrobenzenediazonium

3-(acetyloxymethyl)-4-methoxy-2-nitrobenzenediazonium (PubChem CID 134929645) has the molecular formula C10H10N3O5+ and a molecular weight of 252.21 g/mol. Its IUPAC name is 3-(acetyloxymethyl)-4-methoxy-2-nitrobenzenediazonium.

Molecular Properties

Compound Name3-(acetyloxymethyl)-4-methoxy-2-nitrobenzenediazonium
PubChem CID134929645
Molecular FormulaC10H10N3O5+
Molecular Weight252.21 g/mol
Exact Mass252.06
IUPAC Name3-(acetyloxymethyl)-4-methoxy-2-nitrobenzenediazonium
SMILESCOc1ccc([N+]#N)c([N+](=O)[O-])c1COC(C)=O
InChIInChI=1S/C10H10N3O5/c1-6(14)18-5-7-9(17-2)4-3-8(12-11)10(7)13(15)16/h3-4H,5H2,1-2H3/q+1
InChIKeyLRLDVWUVSWYYIF-UHFFFAOYSA-N
XLogP2.15
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.21
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', '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 3-(acetyloxymethyl)-4-methoxy-2-nitrobenzenediazonium?
The IUPAC name of 3-(acetyloxymethyl)-4-methoxy-2-nitrobenzenediazonium (CID 134929645) is 3-(acetyloxymethyl)-4-methoxy-2-nitrobenzenediazonium.
What is the SMILES notation for 3-(acetyloxymethyl)-4-methoxy-2-nitrobenzenediazonium?
The canonical SMILES for 3-(acetyloxymethyl)-4-methoxy-2-nitrobenzenediazonium is COc1ccc([N+]#N)c([N+](=O)[O-])c1COC(C)=O.
What is the InChIKey of 3-(acetyloxymethyl)-4-methoxy-2-nitrobenzenediazonium?
The InChIKey is LRLDVWUVSWYYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N3O5/c1-6(14)18-5-7-9(17-2)4-3-8(12-11)10(7)13(15)16/h3-4H,5H2,1-2H3/q+1.
What are the key properties of 3-(acetyloxymethyl)-4-methoxy-2-nitrobenzenediazonium?
3-(acetyloxymethyl)-4-methoxy-2-nitrobenzenediazonium has a molecular weight of 252.21 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetyloxymethyl)-4-methoxy-2-nitrobenzenediazonium is sourced from PubChem (CID 134929645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).