5-tert-butyl-3-nitropyridazine

C8H11N3O2 — CID 175575253

IUPAC5-tert-butyl-3-nitropyridazine
SMILESCC(C)(C)c1cnnc([N+](=O)[O-])c1
InChIInChI=1S/C8H11N3O2/c1-8(2,3)6-4-7(11(12)13)10-9-5-6/h4-5H,1-3H3
InChIKeyKANBMBMTDMGPGP-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.68
Rot. Bonds1

About 5-tert-butyl-3-nitropyridazine

5-tert-butyl-3-nitropyridazine (PubChem CID 175575253) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 5-tert-butyl-3-nitropyridazine.

Molecular Properties

Compound Name5-tert-butyl-3-nitropyridazine
PubChem CID175575253
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name5-tert-butyl-3-nitropyridazine
SMILESCC(C)(C)c1cnnc([N+](=O)[O-])c1
InChIInChI=1S/C8H11N3O2/c1-8(2,3)6-4-7(11(12)13)10-9-5-6/h4-5H,1-3H3
InChIKeyKANBMBMTDMGPGP-UHFFFAOYSA-N
XLogP1.68
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 5-tert-butyl-3-nitropyridazine?
The IUPAC name of 5-tert-butyl-3-nitropyridazine (CID 175575253) is 5-tert-butyl-3-nitropyridazine.
What is the SMILES notation for 5-tert-butyl-3-nitropyridazine?
The canonical SMILES for 5-tert-butyl-3-nitropyridazine is CC(C)(C)c1cnnc([N+](=O)[O-])c1.
What is the InChIKey of 5-tert-butyl-3-nitropyridazine?
The InChIKey is KANBMBMTDMGPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-8(2,3)6-4-7(11(12)13)10-9-5-6/h4-5H,1-3H3.
What are the key properties of 5-tert-butyl-3-nitropyridazine?
5-tert-butyl-3-nitropyridazine has a molecular weight of 181.19 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-nitropyridazine is sourced from PubChem (CID 175575253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).