1-iodo-2,4-dinitrosobenzene

C6H3IN2O2 — CID 149052807

IUPAC1-iodo-2,4-dinitrosobenzene
SMILESO=Nc1ccc(I)c(N=O)c1
InChIInChI=1S/C6H3IN2O2/c7-5-2-1-4(8-10)3-6(5)9-11/h1-3H
InChIKeyQKDLPPWLONNVPC-UHFFFAOYSA-N
MW262.01 g/mol
LogP3.09
Rot. Bonds2

About 1-iodo-2,4-dinitrosobenzene

1-iodo-2,4-dinitrosobenzene (PubChem CID 149052807) has the molecular formula C6H3IN2O2 and a molecular weight of 262.01 g/mol. Its IUPAC name is 1-iodo-2,4-dinitrosobenzene.

Molecular Properties

Compound Name1-iodo-2,4-dinitrosobenzene
PubChem CID149052807
Molecular FormulaC6H3IN2O2
Molecular Weight262.01 g/mol
Exact Mass261.92
IUPAC Name1-iodo-2,4-dinitrosobenzene
SMILESO=Nc1ccc(I)c(N=O)c1
InChIInChI=1S/C6H3IN2O2/c7-5-2-1-4(8-10)3-6(5)9-11/h1-3H
InChIKeyQKDLPPWLONNVPC-UHFFFAOYSA-N
XLogP3.09
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.01
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-2,4-dinitrosobenzene?
The IUPAC name of 1-iodo-2,4-dinitrosobenzene (CID 149052807) is 1-iodo-2,4-dinitrosobenzene.
What is the SMILES notation for 1-iodo-2,4-dinitrosobenzene?
The canonical SMILES for 1-iodo-2,4-dinitrosobenzene is O=Nc1ccc(I)c(N=O)c1.
What is the InChIKey of 1-iodo-2,4-dinitrosobenzene?
The InChIKey is QKDLPPWLONNVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3IN2O2/c7-5-2-1-4(8-10)3-6(5)9-11/h1-3H.
What are the key properties of 1-iodo-2,4-dinitrosobenzene?
1-iodo-2,4-dinitrosobenzene has a molecular weight of 262.01 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2,4-dinitrosobenzene is sourced from PubChem (CID 149052807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).