3-methyl-7-nitrocyclopenta[d]pyridazine

C8H7N3O2 — CID 71370752

IUPAC3-methyl-7-nitrocyclopenta[d]pyridazine
SMILESCn1cc2ccc([N+](=O)[O-])c-2cn1
InChIInChI=1S/C8H7N3O2/c1-10-5-6-2-3-8(11(12)13)7(6)4-9-10/h2-5H,1H3
InChIKeyPQYAAMZKMHWWAU-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.43
Rot. Bonds1

About 3-methyl-7-nitrocyclopenta[d]pyridazine

3-methyl-7-nitrocyclopenta[d]pyridazine (PubChem CID 71370752) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is 3-methyl-7-nitrocyclopenta[d]pyridazine.

Molecular Properties

Compound Name3-methyl-7-nitrocyclopenta[d]pyridazine
PubChem CID71370752
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name3-methyl-7-nitrocyclopenta[d]pyridazine
SMILESCn1cc2ccc([N+](=O)[O-])c-2cn1
InChIInChI=1S/C8H7N3O2/c1-10-5-6-2-3-8(11(12)13)7(6)4-9-10/h2-5H,1H3
InChIKeyPQYAAMZKMHWWAU-UHFFFAOYSA-N
XLogP1.43
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.43
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 3-methyl-7-nitrocyclopenta[d]pyridazine?
The IUPAC name of 3-methyl-7-nitrocyclopenta[d]pyridazine (CID 71370752) is 3-methyl-7-nitrocyclopenta[d]pyridazine.
What is the SMILES notation for 3-methyl-7-nitrocyclopenta[d]pyridazine?
The canonical SMILES for 3-methyl-7-nitrocyclopenta[d]pyridazine is Cn1cc2ccc([N+](=O)[O-])c-2cn1.
What is the InChIKey of 3-methyl-7-nitrocyclopenta[d]pyridazine?
The InChIKey is PQYAAMZKMHWWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c1-10-5-6-2-3-8(11(12)13)7(6)4-9-10/h2-5H,1H3.
What are the key properties of 3-methyl-7-nitrocyclopenta[d]pyridazine?
3-methyl-7-nitrocyclopenta[d]pyridazine has a molecular weight of 177.16 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-nitrocyclopenta[d]pyridazine is sourced from PubChem (CID 71370752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).