butane-1,4-diol;[6-(hydroxymethyl)-1,6-dinitrocyclohexa-2,4-dien-1-yl]methanol

C12H20N2O8 — CID 160616467

IUPACbutane-1,4-diol;[6-(hydroxymethyl)-1,6-dinitrocyclohexa-2,4-dien-1-yl]methanol
SMILESO=[N+]([O-])C1(CO)C=CC=CC1(CO)[N+](=O)[O-].OCCCCO
InChIInChI=1S/C8H10N2O6.C4H10O2/c11-5-7(9(13)14)3-1-2-4-8(7,6-12)10(15)16;5-3-1-2-4-6/h1-4,11-12H,5-6H2;5-6H,1-4H2
InChIKeyRGDRAGNWCRWPJF-UHFFFAOYSA-N
MW320.30 g/mol
LogP-1.12
Rot. Bonds7

About butane-1,4-diol;[6-(hydroxymethyl)-1,6-dinitrocyclohexa-2,4-dien-1-yl]methanol

butane-1,4-diol;[6-(hydroxymethyl)-1,6-dinitrocyclohexa-2,4-dien-1-yl]methanol (PubChem CID 160616467) has the molecular formula C12H20N2O8 and a molecular weight of 320.30 g/mol. Its IUPAC name is butane-1,4-diol;[6-(hydroxymethyl)-1,6-dinitrocyclohexa-2,4-dien-1-yl]methanol.

Molecular Properties

Compound Namebutane-1,4-diol;[6-(hydroxymethyl)-1,6-dinitrocyclohexa-2,4-dien-1-yl]methanol
PubChem CID160616467
Molecular FormulaC12H20N2O8
Molecular Weight320.30 g/mol
Exact Mass320.12
IUPAC Namebutane-1,4-diol;[6-(hydroxymethyl)-1,6-dinitrocyclohexa-2,4-dien-1-yl]methanol
SMILESO=[N+]([O-])C1(CO)C=CC=CC1(CO)[N+](=O)[O-].OCCCCO
InChIInChI=1S/C8H10N2O6.C4H10O2/c11-5-7(9(13)14)3-1-2-4-8(7,6-12)10(15)16;5-3-1-2-4-6/h1-4,11-12H,5-6H2;5-6H,1-4H2
InChIKeyRGDRAGNWCRWPJF-UHFFFAOYSA-N
XLogP-1.12
TPSA167.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze butane-1,4-diol;[6-(hydroxymethyl)-1,6-dinitrocyclohexa-2,4-dien-1-yl]methanol with MolForge

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

Launch Full Analysis

Related Compounds

(2-nitroimidazol-2-yl)methanol
CID 18663776
8-hydroxyoctyl nitrate
CID 146450783
2-bromo-2-nitropropane;propane-1,3-diol
CID 19877811
carbonic acid;decane-1,10-diol
CID 174976292
carbonic acid;pentane-1,5-diol
CID 175517734
silver;ethane-1,2-diol;nitrate
CID 87126324
aluminum;butan-1-ol;trinitrate
CID 174555248
7-(N-(4-nitrophenyl)anilino)heptan-1-ol
CID 15706930
2-(4-hydroxybutylamino)-5-nitropyridine-4-carboxylic acid
CID 114089930
hexane-1,6-diol;hydroxy(oxo)titanium
CID 22728262
acetic acid;butane-1,4-diol
CID 53446412
heptane-1,7-diol;oxalic acid
CID 175705321

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;[6-(hydroxymethyl)-1,6-dinitrocyclohexa-2,4-dien-1-yl]methanol?
The IUPAC name of butane-1,4-diol;[6-(hydroxymethyl)-1,6-dinitrocyclohexa-2,4-dien-1-yl]methanol (CID 160616467) is butane-1,4-diol;[6-(hydroxymethyl)-1,6-dinitrocyclohexa-2,4-dien-1-yl]methanol.
What is the SMILES notation for butane-1,4-diol;[6-(hydroxymethyl)-1,6-dinitrocyclohexa-2,4-dien-1-yl]methanol?
The canonical SMILES for butane-1,4-diol;[6-(hydroxymethyl)-1,6-dinitrocyclohexa-2,4-dien-1-yl]methanol is O=[N+]([O-])C1(CO)C=CC=CC1(CO)[N+](=O)[O-].OCCCCO.
What is the InChIKey of butane-1,4-diol;[6-(hydroxymethyl)-1,6-dinitrocyclohexa-2,4-dien-1-yl]methanol?
The InChIKey is RGDRAGNWCRWPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O6.C4H10O2/c11-5-7(9(13)14)3-1-2-4-8(7,6-12)10(15)16;5-3-1-2-4-6/h1-4,11-12H,5-6H2;5-6H,1-4H2.
What are the key properties of butane-1,4-diol;[6-(hydroxymethyl)-1,6-dinitrocyclohexa-2,4-dien-1-yl]methanol?
butane-1,4-diol;[6-(hydroxymethyl)-1,6-dinitrocyclohexa-2,4-dien-1-yl]methanol has a molecular weight of 320.30 g/mol, XLogP of -1.12, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;[6-(hydroxymethyl)-1,6-dinitrocyclohexa-2,4-dien-1-yl]methanol is sourced from PubChem (CID 160616467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).