1,2,4-trinitrosobenzene

C6H3N3O3 — CID 163458443

IUPAC1,2,4-trinitrosobenzene
SMILESO=Nc1ccc(N=O)c(N=O)c1
InChIInChI=1S/C6H3N3O3/c10-7-4-1-2-5(8-11)6(3-4)9-12/h1-3H
InChIKeyBMMYNCAPBUPWDK-UHFFFAOYSA-N
MW165.11 g/mol
LogP2.88
Rot. Bonds3

About 1,2,4-trinitrosobenzene

1,2,4-trinitrosobenzene (PubChem CID 163458443) has the molecular formula C6H3N3O3 and a molecular weight of 165.11 g/mol. Its IUPAC name is 1,2,4-trinitrosobenzene.

Molecular Properties

Compound Name1,2,4-trinitrosobenzene
PubChem CID163458443
Molecular FormulaC6H3N3O3
Molecular Weight165.11 g/mol
Exact Mass165.02
IUPAC Name1,2,4-trinitrosobenzene
SMILESO=Nc1ccc(N=O)c(N=O)c1
InChIInChI=1S/C6H3N3O3/c10-7-4-1-2-5(8-11)6(3-4)9-12/h1-3H
InChIKeyBMMYNCAPBUPWDK-UHFFFAOYSA-N
XLogP2.88
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.11
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-trinitrosobenzene?
The IUPAC name of 1,2,4-trinitrosobenzene (CID 163458443) is 1,2,4-trinitrosobenzene.
What is the SMILES notation for 1,2,4-trinitrosobenzene?
The canonical SMILES for 1,2,4-trinitrosobenzene is O=Nc1ccc(N=O)c(N=O)c1.
What is the InChIKey of 1,2,4-trinitrosobenzene?
The InChIKey is BMMYNCAPBUPWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O3/c10-7-4-1-2-5(8-11)6(3-4)9-12/h1-3H.
What are the key properties of 1,2,4-trinitrosobenzene?
1,2,4-trinitrosobenzene has a molecular weight of 165.11 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trinitrosobenzene is sourced from PubChem (CID 163458443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).