1,3,5-trinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid

C8H5N3O10 — CID 139658989

IUPAC1,3,5-trinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C([N+](=O)[O-])=CC([N+](=O)[O-])=CC1(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C8H5N3O10/c12-6(13)5-4(10(18)19)1-3(9(16)17)2-8(5,7(14)15)11(20)21/h1-2,5H,(H,12,13)(H,14,15)
InChIKeyWSKKSCUKXRAHSJ-UHFFFAOYSA-N
MW303.14 g/mol
LogP-0.88
Rot. Bonds5

About 1,3,5-trinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid

1,3,5-trinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 139658989) has the molecular formula C8H5N3O10 and a molecular weight of 303.14 g/mol. Its IUPAC name is 1,3,5-trinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1,3,5-trinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID139658989
Molecular FormulaC8H5N3O10
Molecular Weight303.14 g/mol
Exact Mass303.00
IUPAC Name1,3,5-trinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESO=C(O)C1C([N+](=O)[O-])=CC([N+](=O)[O-])=CC1(C(=O)O)[N+](=O)[O-]
InChIInChI=1S/C8H5N3O10/c12-6(13)5-4(10(18)19)1-3(9(16)17)2-8(5,7(14)15)11(20)21/h1-2,5H,(H,12,13)(H,14,15)
InChIKeyWSKKSCUKXRAHSJ-UHFFFAOYSA-N
XLogP-0.88
TPSA204.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 1,3,5-trinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 1,3,5-trinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 139658989) is 1,3,5-trinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1,3,5-trinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1,3,5-trinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid is O=C(O)C1C([N+](=O)[O-])=CC([N+](=O)[O-])=CC1(C(=O)O)[N+](=O)[O-].
What is the InChIKey of 1,3,5-trinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is WSKKSCUKXRAHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O10/c12-6(13)5-4(10(18)19)1-3(9(16)17)2-8(5,7(14)15)11(20)21/h1-2,5H,(H,12,13)(H,14,15).
What are the key properties of 1,3,5-trinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid?
1,3,5-trinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 303.14 g/mol, XLogP of -0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 139658989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).