1,2-diamino-3,4-dinitrocyclohexa-3,5-diene-1,2-diol

C6H8N4O6 — CID 54358539

IUPAC1,2-diamino-3,4-dinitrocyclohexa-3,5-diene-1,2-diol
SMILESNC1(O)C=CC([N+](=O)[O-])=C([N+](=O)[O-])C1(N)O
InChIInChI=1S/C6H8N4O6/c7-5(11)2-1-3(9(13)14)4(10(15)16)6(5,8)12/h1-2,11-12H,7-8H2
InChIKeyUKVJLEOMISNTOD-UHFFFAOYSA-N
MW232.15 g/mol
LogP-2.38
Rot. Bonds2

About 1,2-diamino-3,4-dinitrocyclohexa-3,5-diene-1,2-diol

1,2-diamino-3,4-dinitrocyclohexa-3,5-diene-1,2-diol (PubChem CID 54358539) has the molecular formula C6H8N4O6 and a molecular weight of 232.15 g/mol. Its IUPAC name is 1,2-diamino-3,4-dinitrocyclohexa-3,5-diene-1,2-diol.

Molecular Properties

Compound Name1,2-diamino-3,4-dinitrocyclohexa-3,5-diene-1,2-diol
PubChem CID54358539
Molecular FormulaC6H8N4O6
Molecular Weight232.15 g/mol
Exact Mass232.04
IUPAC Name1,2-diamino-3,4-dinitrocyclohexa-3,5-diene-1,2-diol
SMILESNC1(O)C=CC([N+](=O)[O-])=C([N+](=O)[O-])C1(N)O
InChIInChI=1S/C6H8N4O6/c7-5(11)2-1-3(9(13)14)4(10(15)16)6(5,8)12/h1-2,11-12H,7-8H2
InChIKeyUKVJLEOMISNTOD-UHFFFAOYSA-N
XLogP-2.38
TPSA178.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.15
LogP ≤ 5-2.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Related Compounds

1-Amino-2,4-dinitrocyclohexa-2,4-dien-1-ol
CID 20252196
1,5-Diamino-4-nitrocyclohexa-2,4-dien-1-ol
CID 21525074
1-Amino-5-nitrocyclohexa-2,4-dien-1-ol
CID 122507004

Frequently Asked Questions

What is the IUPAC name of 1,2-diamino-3,4-dinitrocyclohexa-3,5-diene-1,2-diol?
The IUPAC name of 1,2-diamino-3,4-dinitrocyclohexa-3,5-diene-1,2-diol (CID 54358539) is 1,2-diamino-3,4-dinitrocyclohexa-3,5-diene-1,2-diol.
What is the SMILES notation for 1,2-diamino-3,4-dinitrocyclohexa-3,5-diene-1,2-diol?
The canonical SMILES for 1,2-diamino-3,4-dinitrocyclohexa-3,5-diene-1,2-diol is NC1(O)C=CC([N+](=O)[O-])=C([N+](=O)[O-])C1(N)O.
What is the InChIKey of 1,2-diamino-3,4-dinitrocyclohexa-3,5-diene-1,2-diol?
The InChIKey is UKVJLEOMISNTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O6/c7-5(11)2-1-3(9(13)14)4(10(15)16)6(5,8)12/h1-2,11-12H,7-8H2.
What are the key properties of 1,2-diamino-3,4-dinitrocyclohexa-3,5-diene-1,2-diol?
1,2-diamino-3,4-dinitrocyclohexa-3,5-diene-1,2-diol has a molecular weight of 232.15 g/mol, XLogP of -2.38, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diamino-3,4-dinitrocyclohexa-3,5-diene-1,2-diol is sourced from PubChem (CID 54358539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).