1-iodo-2,4,5-trinitronaphthalene

C10H4IN3O6 — CID 71371796

IUPAC1-iodo-2,4,5-trinitronaphthalene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2c([N+](=O)[O-])cccc2c1I
InChIInChI=1S/C10H4IN3O6/c11-10-5-2-1-3-6(12(15)16)9(5)7(13(17)18)4-8(10)14(19)20/h1-4H
InChIKeyKLIDXUXFOJOTJC-UHFFFAOYSA-N
MW389.06 g/mol
LogP3.17
Rot. Bonds3

About 1-iodo-2,4,5-trinitronaphthalene

1-iodo-2,4,5-trinitronaphthalene (PubChem CID 71371796) has the molecular formula C10H4IN3O6 and a molecular weight of 389.06 g/mol. Its IUPAC name is 1-iodo-2,4,5-trinitronaphthalene.

Molecular Properties

Compound Name1-iodo-2,4,5-trinitronaphthalene
PubChem CID71371796
Molecular FormulaC10H4IN3O6
Molecular Weight389.06 g/mol
Exact Mass388.91
IUPAC Name1-iodo-2,4,5-trinitronaphthalene
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2c([N+](=O)[O-])cccc2c1I
InChIInChI=1S/C10H4IN3O6/c11-10-5-2-1-3-6(12(15)16)9(5)7(13(17)18)4-8(10)14(19)20/h1-4H
InChIKeyKLIDXUXFOJOTJC-UHFFFAOYSA-N
XLogP3.17
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.06
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,5,9-trinitrotriphenylene
CID 86227277
4-nitrophenanthrene
CID 139058403
2-iodo-1,3,4,5-tetranitrobenzene
CID 13333982
methane;1-nitroanthracen-9-ol
CID 21197329
4,5-dinitro-2H-phthalazin-1-one
CID 157320634
1-nitronaphthalene;hydrate
CID 174470741
1-(4,8-dinitronaphthalen-1-yl)pyrrolidine
CID 71413461
6-bromo-10-nitro-1,4-dihydrobenzo[f]quinoxaline-2,3-dione
CID 15066340
2,4-dinitronaphthalene-1-thiol
CID 163754778
4,5-dinitro-N-propylnaphthalen-1-amine
CID 25215565
formonitrile;1-nitronaphthalene
CID 174387830
(7-nitro-1H-indol-3-yl)methanamine
CID 76844656

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2,4,5-trinitronaphthalene?
The IUPAC name of 1-iodo-2,4,5-trinitronaphthalene (CID 71371796) is 1-iodo-2,4,5-trinitronaphthalene.
What is the SMILES notation for 1-iodo-2,4,5-trinitronaphthalene?
The canonical SMILES for 1-iodo-2,4,5-trinitronaphthalene is O=[N+]([O-])c1cc([N+](=O)[O-])c2c([N+](=O)[O-])cccc2c1I.
What is the InChIKey of 1-iodo-2,4,5-trinitronaphthalene?
The InChIKey is KLIDXUXFOJOTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4IN3O6/c11-10-5-2-1-3-6(12(15)16)9(5)7(13(17)18)4-8(10)14(19)20/h1-4H.
What are the key properties of 1-iodo-2,4,5-trinitronaphthalene?
1-iodo-2,4,5-trinitronaphthalene has a molecular weight of 389.06 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2,4,5-trinitronaphthalene is sourced from PubChem (CID 71371796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).