1,3,5-trinitrocyclohexa-2,4-diene-1-carboxylic acid

C7H5N3O8 — CID 21393650

IUPAC1,3,5-trinitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1([N+](=O)[O-])C=C([N+](=O)[O-])C=C([N+](=O)[O-])C1
InChIInChI=1S/C7H5N3O8/c11-6(12)7(10(17)18)2-4(8(13)14)1-5(3-7)9(15)16/h1-2H,3H2,(H,11,12)
InChIKeyCWCGNDFDCMFRCS-UHFFFAOYSA-N
MW259.13 g/mol
LogP-0.19
Rot. Bonds4

About 1,3,5-trinitrocyclohexa-2,4-diene-1-carboxylic acid

1,3,5-trinitrocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 21393650) has the molecular formula C7H5N3O8 and a molecular weight of 259.13 g/mol. Its IUPAC name is 1,3,5-trinitrocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,3,5-trinitrocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID21393650
Molecular FormulaC7H5N3O8
Molecular Weight259.13 g/mol
Exact Mass259.01
IUPAC Name1,3,5-trinitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1([N+](=O)[O-])C=C([N+](=O)[O-])C=C([N+](=O)[O-])C1
InChIInChI=1S/C7H5N3O8/c11-6(12)7(10(17)18)2-4(8(13)14)1-5(3-7)9(15)16/h1-2H,3H2,(H,11,12)
InChIKeyCWCGNDFDCMFRCS-UHFFFAOYSA-N
XLogP-0.19
TPSA166.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

m-Dinitrobenzoic acid
CID 88334084
p-Dinitrobenzoic acid
CID 129818658
metadinitrobenzoesaures Ammonium
CID 129888884
Natrium-m-Dinitrobenzoat
CID 129889118
4-Nitroaniline p-carboxylic
CID 133064019
5-Amino-1-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 21844901
1-Amino-3-nitrocyclohexa-2,4-diene-1-carboxylic acid
CID 68716258
6-Methyl-1,5-dinitrocyclohexa-2,4-diene-1-carboxylic acid
CID 88810085
1,3,5-Trinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 139658989
1,3-Dinitrocyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 139658990
1,5-Dinitrocyclohexa-2,4-diene-1-carboperoxoic acid
CID 141573648
1,3-Dinitrocyclohexa-2,4-diene-1-carboxylic acid
CID 152521676

Frequently Asked Questions

What is the IUPAC name of 1,3,5-trinitrocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,3,5-trinitrocyclohexa-2,4-diene-1-carboxylic acid (CID 21393650) is 1,3,5-trinitrocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,3,5-trinitrocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,3,5-trinitrocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1([N+](=O)[O-])C=C([N+](=O)[O-])C=C([N+](=O)[O-])C1.
What is the InChIKey of 1,3,5-trinitrocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is CWCGNDFDCMFRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O8/c11-6(12)7(10(17)18)2-4(8(13)14)1-5(3-7)9(15)16/h1-2H,3H2,(H,11,12).
What are the key properties of 1,3,5-trinitrocyclohexa-2,4-diene-1-carboxylic acid?
1,3,5-trinitrocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 259.13 g/mol, XLogP of -0.19, 4 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-diene-1-carboxylic acid is sourced from PubChem (CID 21393650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).