3,5-dinitro-1-propyl-4H-pyridine

C8H11N3O4 — CID 101473162

IUPAC3,5-dinitro-1-propyl-4H-pyridine
SMILESCCCN1C=C([N+](=O)[O-])CC([N+](=O)[O-])=C1
InChIInChI=1S/C8H11N3O4/c1-2-3-9-5-7(10(12)13)4-8(6-9)11(14)15/h5-6H,2-4H2,1H3
InChIKeyCJZXTIWZGNFOIX-UHFFFAOYSA-N
MW213.19 g/mol
LogP1.34
Rot. Bonds4

About 3,5-dinitro-1-propyl-4H-pyridine

3,5-dinitro-1-propyl-4H-pyridine (PubChem CID 101473162) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 3,5-dinitro-1-propyl-4H-pyridine.

Molecular Properties

Compound Name3,5-dinitro-1-propyl-4H-pyridine
PubChem CID101473162
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name3,5-dinitro-1-propyl-4H-pyridine
SMILESCCCN1C=C([N+](=O)[O-])CC([N+](=O)[O-])=C1
InChIInChI=1S/C8H11N3O4/c1-2-3-9-5-7(10(12)13)4-8(6-9)11(14)15/h5-6H,2-4H2,1H3
InChIKeyCJZXTIWZGNFOIX-UHFFFAOYSA-N
XLogP1.34
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3,5-dinitro-1-propyl-4H-pyridine?
The IUPAC name of 3,5-dinitro-1-propyl-4H-pyridine (CID 101473162) is 3,5-dinitro-1-propyl-4H-pyridine.
What is the SMILES notation for 3,5-dinitro-1-propyl-4H-pyridine?
The canonical SMILES for 3,5-dinitro-1-propyl-4H-pyridine is CCCN1C=C([N+](=O)[O-])CC([N+](=O)[O-])=C1.
What is the InChIKey of 3,5-dinitro-1-propyl-4H-pyridine?
The InChIKey is CJZXTIWZGNFOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-2-3-9-5-7(10(12)13)4-8(6-9)11(14)15/h5-6H,2-4H2,1H3.
What are the key properties of 3,5-dinitro-1-propyl-4H-pyridine?
3,5-dinitro-1-propyl-4H-pyridine has a molecular weight of 213.19 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-1-propyl-4H-pyridine is sourced from PubChem (CID 101473162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).