4-hydroperoxy-1,2-diisocyanobenzene

C8H4N2O2 — CID 168726190

IUPAC4-hydroperoxy-1,2-diisocyanobenzene
SMILES[C-]#[N+]c1ccc(OO)cc1[N+]#[C-]
InChIInChI=1S/C8H4N2O2/c1-9-7-4-3-6(12-11)5-8(7)10-2/h3-5,11H
InChIKeyKECDDSNQKRMXLZ-UHFFFAOYSA-N
MW160.13 g/mol
LogP2.64
Rot. Bonds1

About 4-hydroperoxy-1,2-diisocyanobenzene

4-hydroperoxy-1,2-diisocyanobenzene (PubChem CID 168726190) has the molecular formula C8H4N2O2 and a molecular weight of 160.13 g/mol. Its IUPAC name is 4-hydroperoxy-1,2-diisocyanobenzene.

Molecular Properties

Compound Name4-hydroperoxy-1,2-diisocyanobenzene
PubChem CID168726190
Molecular FormulaC8H4N2O2
Molecular Weight160.13 g/mol
Exact Mass160.03
IUPAC Name4-hydroperoxy-1,2-diisocyanobenzene
SMILES[C-]#[N+]c1ccc(OO)cc1[N+]#[C-]
InChIInChI=1S/C8H4N2O2/c1-9-7-4-3-6(12-11)5-8(7)10-2/h3-5,11H
InChIKeyKECDDSNQKRMXLZ-UHFFFAOYSA-N
XLogP2.64
TPSA38.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.13
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroperoxy-1,2-diisocyanobenzene?
The IUPAC name of 4-hydroperoxy-1,2-diisocyanobenzene (CID 168726190) is 4-hydroperoxy-1,2-diisocyanobenzene.
What is the SMILES notation for 4-hydroperoxy-1,2-diisocyanobenzene?
The canonical SMILES for 4-hydroperoxy-1,2-diisocyanobenzene is [C-]#[N+]c1ccc(OO)cc1[N+]#[C-].
What is the InChIKey of 4-hydroperoxy-1,2-diisocyanobenzene?
The InChIKey is KECDDSNQKRMXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O2/c1-9-7-4-3-6(12-11)5-8(7)10-2/h3-5,11H.
What are the key properties of 4-hydroperoxy-1,2-diisocyanobenzene?
4-hydroperoxy-1,2-diisocyanobenzene has a molecular weight of 160.13 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroperoxy-1,2-diisocyanobenzene is sourced from PubChem (CID 168726190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).