1,2,6-trinitronaphthalene

C10H5N3O6 — CID 147305326

IUPAC1,2,6-trinitronaphthalene
SMILESO=[N+]([O-])c1ccc2c([N+](=O)[O-])c([N+](=O)[O-])ccc2c1
InChIInChI=1S/C10H5N3O6/c14-11(15)7-2-3-8-6(5-7)1-4-9(12(16)17)10(8)13(18)19/h1-5H
InChIKeyCWWWVROLLIJQDM-UHFFFAOYSA-N
MW263.17 g/mol
LogP2.56
Rot. Bonds3

About 1,2,6-trinitronaphthalene

1,2,6-trinitronaphthalene (PubChem CID 147305326) has the molecular formula C10H5N3O6 and a molecular weight of 263.17 g/mol. Its IUPAC name is 1,2,6-trinitronaphthalene.

Molecular Properties

Compound Name1,2,6-trinitronaphthalene
PubChem CID147305326
Molecular FormulaC10H5N3O6
Molecular Weight263.17 g/mol
Exact Mass263.02
IUPAC Name1,2,6-trinitronaphthalene
SMILESO=[N+]([O-])c1ccc2c([N+](=O)[O-])c([N+](=O)[O-])ccc2c1
InChIInChI=1S/C10H5N3O6/c14-11(15)7-2-3-8-6(5-7)1-4-9(12(16)17)10(8)13(18)19/h1-5H
InChIKeyCWWWVROLLIJQDM-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

6-nitro-1-(6-nitronaphthalen-1-yl)naphthalene
CID 174928469
2-methoxy-1-(2-methoxy-6-nitronaphthalen-1-yl)-6-nitronaphthalene
CID 71347660
1-chloro-6-nitronaphthalene
CID 25003184
1,2,3-trinitronaphthalene
CID 22719066
2-(2,5-dinitrophenoxy)-1,4-dinitrobenzene
CID 139890648
3-nitroanthracen-9-ol
CID 22457424
6-bromo-1-(6-bromo-2-nitronaphthalen-1-yl)-2-nitronaphthalene
CID 168836213
9-(6-nitronaphthalen-2-yl)anthracene
CID 174679539
9-methoxy-2-methyl-7-nitroanthracene
CID 59546635
2-fluoro-7-nitronaphthalen-1-ol
CID 169489335
8-nitrotetracen-2-amine
CID 101022943
2,5-dinitrobenzenesulfonic acid;sulfurochloridic acid
CID 89253341

Frequently Asked Questions

What is the IUPAC name of 1,2,6-trinitronaphthalene?
The IUPAC name of 1,2,6-trinitronaphthalene (CID 147305326) is 1,2,6-trinitronaphthalene.
What is the SMILES notation for 1,2,6-trinitronaphthalene?
The canonical SMILES for 1,2,6-trinitronaphthalene is O=[N+]([O-])c1ccc2c([N+](=O)[O-])c([N+](=O)[O-])ccc2c1.
What is the InChIKey of 1,2,6-trinitronaphthalene?
The InChIKey is CWWWVROLLIJQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3O6/c14-11(15)7-2-3-8-6(5-7)1-4-9(12(16)17)10(8)13(18)19/h1-5H.
What are the key properties of 1,2,6-trinitronaphthalene?
1,2,6-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 1,2,6-trinitronaphthalene is sourced from PubChem (CID 147305326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).