3,4-dinitro-3,4-dihydropyridine

C5H5N3O4 — CID 174641611

IUPAC3,4-dinitro-3,4-dihydropyridine
SMILESO=[N+]([O-])C1C=CN=CC1[N+](=O)[O-]
InChIInChI=1S/C5H5N3O4/c9-7(10)4-1-2-6-3-5(4)8(11)12/h1-5H
InChIKeyWCJAQQSRLRVRHR-UHFFFAOYSA-N
MW171.11 g/mol
LogP-0.12
Rot. Bonds2

About 3,4-dinitro-3,4-dihydropyridine

3,4-dinitro-3,4-dihydropyridine (PubChem CID 174641611) has the molecular formula C5H5N3O4 and a molecular weight of 171.11 g/mol. Its IUPAC name is 3,4-dinitro-3,4-dihydropyridine.

Molecular Properties

Compound Name3,4-dinitro-3,4-dihydropyridine
PubChem CID174641611
Molecular FormulaC5H5N3O4
Molecular Weight171.11 g/mol
Exact Mass171.03
IUPAC Name3,4-dinitro-3,4-dihydropyridine
SMILESO=[N+]([O-])C1C=CN=CC1[N+](=O)[O-]
InChIInChI=1S/C5H5N3O4/c9-7(10)4-1-2-6-3-5(4)8(11)12/h1-5H
InChIKeyWCJAQQSRLRVRHR-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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Frequently Asked Questions

What is the IUPAC name of 3,4-dinitro-3,4-dihydropyridine?
The IUPAC name of 3,4-dinitro-3,4-dihydropyridine (CID 174641611) is 3,4-dinitro-3,4-dihydropyridine.
What is the SMILES notation for 3,4-dinitro-3,4-dihydropyridine?
The canonical SMILES for 3,4-dinitro-3,4-dihydropyridine is O=[N+]([O-])C1C=CN=CC1[N+](=O)[O-].
What is the InChIKey of 3,4-dinitro-3,4-dihydropyridine?
The InChIKey is WCJAQQSRLRVRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3O4/c9-7(10)4-1-2-6-3-5(4)8(11)12/h1-5H.
What are the key properties of 3,4-dinitro-3,4-dihydropyridine?
3,4-dinitro-3,4-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 3,4-dinitro-3,4-dihydropyridine is sourced from PubChem (CID 174641611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).