1,2,3-trinitronaphthalene

C10H5N3O6 — CID 22719066

IUPAC1,2,3-trinitronaphthalene
SMILESO=[N+]([O-])c1cc2ccccc2c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C10H5N3O6/c14-11(15)8-5-6-3-1-2-4-7(6)9(12(16)17)10(8)13(18)19/h1-5H
InChIKeyXTJFYLJRCWKLBB-UHFFFAOYSA-N
MW263.17 g/mol
LogP2.56
Rot. Bonds3

About 1,2,3-trinitronaphthalene

1,2,3-trinitronaphthalene (PubChem CID 22719066) has the molecular formula C10H5N3O6 and a molecular weight of 263.17 g/mol. Its IUPAC name is 1,2,3-trinitronaphthalene.

Molecular Properties

Compound Name1,2,3-trinitronaphthalene
PubChem CID22719066
Molecular FormulaC10H5N3O6
Molecular Weight263.17 g/mol
Exact Mass263.02
IUPAC Name1,2,3-trinitronaphthalene
SMILESO=[N+]([O-])c1cc2ccccc2c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C10H5N3O6/c14-11(15)8-5-6-3-1-2-4-7(6)9(12(16)17)10(8)13(18)19/h1-5H
InChIKeyXTJFYLJRCWKLBB-UHFFFAOYSA-N
XLogP2.56
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2,3-dinitrohexacene
CID 101108857
3-bromo-1-nitronaphthalene
CID 826291
3-nitronaphthalene-1,2-disulfonate
CID 23504320
1-nitronaphthalene;hydrate
CID 174470741
3-(iodomethoxy)-1-nitronaphthalene
CID 89486943
3-nitronaphthalen-2-ol
CID 15859501
1,2,3-trinitrophenazine
CID 175246743
chrysene;6-nitrochrysene
CID 161186476
(3-nitronaphthalen-2-yl)methanol
CID 4076989
2-bromo-1,3,4,5-tetranitrobenzene
CID 13213783
methane;6-nitrochrysene
CID 87770303
1,2,6-trinitronaphthalene
CID 147305326

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trinitronaphthalene?
The IUPAC name of 1,2,3-trinitronaphthalene (CID 22719066) is 1,2,3-trinitronaphthalene.
What is the SMILES notation for 1,2,3-trinitronaphthalene?
The canonical SMILES for 1,2,3-trinitronaphthalene is O=[N+]([O-])c1cc2ccccc2c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1,2,3-trinitronaphthalene?
The InChIKey is XTJFYLJRCWKLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3O6/c14-11(15)8-5-6-3-1-2-4-7(6)9(12(16)17)10(8)13(18)19/h1-5H.
What are the key properties of 1,2,3-trinitronaphthalene?
1,2,3-trinitronaphthalene has a molecular weight of 263.17 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trinitronaphthalene is sourced from PubChem (CID 22719066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).