3,5-dinitro-2,5-dihydropyridine

C5H5N3O4 — CID 54067967

IUPAC3,5-dinitro-2,5-dihydropyridine
SMILESO=[N+]([O-])C1=CC([N+](=O)[O-])C=NC1
InChIInChI=1S/C5H5N3O4/c9-7(10)4-1-5(8(11)12)3-6-2-4/h1-2,4H,3H2
InChIKeyUHZQPGWQRYBVBO-UHFFFAOYSA-N
MW171.11 g/mol
LogP-0.12
Rot. Bonds2

About 3,5-dinitro-2,5-dihydropyridine

3,5-dinitro-2,5-dihydropyridine (PubChem CID 54067967) has the molecular formula C5H5N3O4 and a molecular weight of 171.11 g/mol. Its IUPAC name is 3,5-dinitro-2,5-dihydropyridine.

Molecular Properties

Compound Name3,5-dinitro-2,5-dihydropyridine
PubChem CID54067967
Molecular FormulaC5H5N3O4
Molecular Weight171.11 g/mol
Exact Mass171.03
IUPAC Name3,5-dinitro-2,5-dihydropyridine
SMILESO=[N+]([O-])C1=CC([N+](=O)[O-])C=NC1
InChIInChI=1S/C5H5N3O4/c9-7(10)4-1-5(8(11)12)3-6-2-4/h1-2,4H,3H2
InChIKeyUHZQPGWQRYBVBO-UHFFFAOYSA-N
XLogP-0.12
TPSA98.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.11
LogP ≤ 5-0.12
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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Related Compounds

5-Nitro-2,3-dihydropyridine
CID 53786735
3-Nitro-2,3-dihydropyridine
CID 57047118
4-Nitro-1-oxido-2,3-dihydropyridin-1-ium
CID 89134134
3,4-Dinitro-3,4-dihydropyridine
CID 174641611

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-2,5-dihydropyridine?
The IUPAC name of 3,5-dinitro-2,5-dihydropyridine (CID 54067967) is 3,5-dinitro-2,5-dihydropyridine.
What is the SMILES notation for 3,5-dinitro-2,5-dihydropyridine?
The canonical SMILES for 3,5-dinitro-2,5-dihydropyridine is O=[N+]([O-])C1=CC([N+](=O)[O-])C=NC1.
What is the InChIKey of 3,5-dinitro-2,5-dihydropyridine?
The InChIKey is UHZQPGWQRYBVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4/c9-7(10)4-1-5(8(11)12)3-6-2-4/h1-2,4H,3H2.
What are the key properties of 3,5-dinitro-2,5-dihydropyridine?
3,5-dinitro-2,5-dihydropyridine has a molecular weight of 171.11 g/mol, XLogP of -0.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-2,5-dihydropyridine is sourced from PubChem (CID 54067967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).