1,5-dinitronaphthalene

C10H6N2O4 — CID 11803

IUPAC1,5-dinitronaphthalene
SMILESO=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C10H6N2O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6H
InChIKeyZUTCJXFCHHDFJS-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.66
Rot. Bonds2

About 1,5-dinitronaphthalene

1,5-dinitronaphthalene (PubChem CID 11803) has the molecular formula C10H6N2O4 and a molecular weight of 218.17 g/mol. Its IUPAC name is 1,5-dinitronaphthalene.

Molecular Properties

Compound Name1,5-dinitronaphthalene
PubChem CID11803
Molecular FormulaC10H6N2O4
Molecular Weight218.17 g/mol
Exact Mass218.03
IUPAC Name1,5-dinitronaphthalene
SMILESO=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C10H6N2O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6H
InChIKeyZUTCJXFCHHDFJS-UHFFFAOYSA-N
XLogP2.66
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.66
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 1,5-dinitronaphthalene?
The IUPAC name of 1,5-dinitronaphthalene (CID 11803) is 1,5-dinitronaphthalene.
What is the SMILES notation for 1,5-dinitronaphthalene?
The canonical SMILES for 1,5-dinitronaphthalene is O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12.
What is the InChIKey of 1,5-dinitronaphthalene?
The InChIKey is ZUTCJXFCHHDFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O4/c13-11(14)9-5-1-3-7-8(9)4-2-6-10(7)12(15)16/h1-6H.
What are the key properties of 1,5-dinitronaphthalene?
1,5-dinitronaphthalene has a molecular weight of 218.17 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dinitronaphthalene is sourced from PubChem (CID 11803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).