1,5-dinitrocyclohexa-2,4-dien-1-ol

C6H6N2O5 — CID 21093322

IUPAC1,5-dinitrocyclohexa-2,4-dien-1-ol
SMILESO=[N+]([O-])C1=CC=CC(O)([N+](=O)[O-])C1
InChIInChI=1S/C6H6N2O5/c9-6(8(12)13)3-1-2-5(4-6)7(10)11/h1-3,9H,4H2
InChIKeyKTBXSLURSBZEBO-UHFFFAOYSA-N
MW186.12 g/mol
LogP0.07
Rot. Bonds2

About 1,5-dinitrocyclohexa-2,4-dien-1-ol

1,5-dinitrocyclohexa-2,4-dien-1-ol (PubChem CID 21093322) has the molecular formula C6H6N2O5 and a molecular weight of 186.12 g/mol. Its IUPAC name is 1,5-dinitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,5-dinitrocyclohexa-2,4-dien-1-ol
PubChem CID21093322
Molecular FormulaC6H6N2O5
Molecular Weight186.12 g/mol
Exact Mass186.03
IUPAC Name1,5-dinitrocyclohexa-2,4-dien-1-ol
SMILESO=[N+]([O-])C1=CC=CC(O)([N+](=O)[O-])C1
InChIInChI=1S/C6H6N2O5/c9-6(8(12)13)3-1-2-5(4-6)7(10)11/h1-3,9H,4H2
InChIKeyKTBXSLURSBZEBO-UHFFFAOYSA-N
XLogP0.07
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.12
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dinitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,5-dinitrocyclohexa-2,4-dien-1-ol (CID 21093322) is 1,5-dinitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,5-dinitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,5-dinitrocyclohexa-2,4-dien-1-ol is O=[N+]([O-])C1=CC=CC(O)([N+](=O)[O-])C1.
What is the InChIKey of 1,5-dinitrocyclohexa-2,4-dien-1-ol?
The InChIKey is KTBXSLURSBZEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O5/c9-6(8(12)13)3-1-2-5(4-6)7(10)11/h1-3,9H,4H2.
What are the key properties of 1,5-dinitrocyclohexa-2,4-dien-1-ol?
1,5-dinitrocyclohexa-2,4-dien-1-ol has a molecular weight of 186.12 g/mol, XLogP of 0.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dinitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 21093322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).