1,3,5-trinitrocyclohexa-2,4-dien-1-ol

C6H5N3O7 — CID 18624285

IUPAC1,3,5-trinitrocyclohexa-2,4-dien-1-ol
SMILESO=[N+]([O-])C1=CC(O)([N+](=O)[O-])CC([N+](=O)[O-])=C1
InChIInChI=1S/C6H5N3O7/c10-6(9(15)16)2-4(7(11)12)1-5(3-6)8(13)14/h1-2,10H,3H2
InChIKeyGZJRUYJDFRMLIY-UHFFFAOYSA-N
MW231.12 g/mol
LogP-0.32
Rot. Bonds3

About 1,3,5-trinitrocyclohexa-2,4-dien-1-ol

1,3,5-trinitrocyclohexa-2,4-dien-1-ol (PubChem CID 18624285) has the molecular formula C6H5N3O7 and a molecular weight of 231.12 g/mol. Its IUPAC name is 1,3,5-trinitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,3,5-trinitrocyclohexa-2,4-dien-1-ol
PubChem CID18624285
Molecular FormulaC6H5N3O7
Molecular Weight231.12 g/mol
Exact Mass231.01
IUPAC Name1,3,5-trinitrocyclohexa-2,4-dien-1-ol
SMILESO=[N+]([O-])C1=CC(O)([N+](=O)[O-])CC([N+](=O)[O-])=C1
InChIInChI=1S/C6H5N3O7/c10-6(9(15)16)2-4(7(11)12)1-5(3-6)8(13)14/h1-2,10H,3H2
InChIKeyGZJRUYJDFRMLIY-UHFFFAOYSA-N
XLogP-0.32
TPSA149.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.12
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 1,3,5-trinitrocyclohexa-2,4-dien-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trinitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,3,5-trinitrocyclohexa-2,4-dien-1-ol (CID 18624285) is 1,3,5-trinitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,3,5-trinitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,3,5-trinitrocyclohexa-2,4-dien-1-ol is O=[N+]([O-])C1=CC(O)([N+](=O)[O-])CC([N+](=O)[O-])=C1.
What is the InChIKey of 1,3,5-trinitrocyclohexa-2,4-dien-1-ol?
The InChIKey is GZJRUYJDFRMLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O7/c10-6(9(15)16)2-4(7(11)12)1-5(3-6)8(13)14/h1-2,10H,3H2.
What are the key properties of 1,3,5-trinitrocyclohexa-2,4-dien-1-ol?
1,3,5-trinitrocyclohexa-2,4-dien-1-ol has a molecular weight of 231.12 g/mol, XLogP of -0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trinitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 18624285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).