3,3,5,5-tetranitrocyclohexene-1-carboxylic acid

C7H6N4O10 — CID 151945062

IUPAC3,3,5,5-tetranitrocyclohexene-1-carboxylic acid
SMILESO=C(O)C1=CC([N+](=O)[O-])([N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C7H6N4O10/c12-5(13)4-1-6(8(14)15,9(16)17)3-7(2-4,10(18)19)11(20)21/h1H,2-3H2,(H,12,13)
InChIKeyTVLWDQPZTPMYRK-UHFFFAOYSA-N
MW306.14 g/mol
LogP-0.71
Rot. Bonds5

About 3,3,5,5-tetranitrocyclohexene-1-carboxylic acid

3,3,5,5-tetranitrocyclohexene-1-carboxylic acid (PubChem CID 151945062) has the molecular formula C7H6N4O10 and a molecular weight of 306.14 g/mol. Its IUPAC name is 3,3,5,5-tetranitrocyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name3,3,5,5-tetranitrocyclohexene-1-carboxylic acid
PubChem CID151945062
Molecular FormulaC7H6N4O10
Molecular Weight306.14 g/mol
Exact Mass306.01
IUPAC Name3,3,5,5-tetranitrocyclohexene-1-carboxylic acid
SMILESO=C(O)C1=CC([N+](=O)[O-])([N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])C1
InChIInChI=1S/C7H6N4O10/c12-5(13)4-1-6(8(14)15,9(16)17)3-7(2-4,10(18)19)11(20)21/h1H,2-3H2,(H,12,13)
InChIKeyTVLWDQPZTPMYRK-UHFFFAOYSA-N
XLogP-0.71
TPSA209.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-nitrocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 18429280
3,4,5-trihydroxy-5-nitrocyclohexa-1,3-diene-1-carboxylic acid
CID 151631270
1,1,3,3,5,5-hexanitrocyclohexane
CID 161094538
4,4-dinitro-2-phenylcyclohexa-1,5-dien-1-ol
CID 88502403
(1R,5R)-3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate
CID 2338478
methyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate
CID 88745401
1,6-dimethyl-4-nitro-2,3-dihydropyridine-4-carboxylic acid
CID 174645217
4-nitrocyclohexa-2,5-diene-1,2,4-tricarboxylic acid
CID 20515066
2-nitrotricyclo[6.2.1.01,6]undeca-2,4,9-triene-5-carboxylic acid
CID 175415684
4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate
CID 175212946
1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 22182299
2-chloro-5,5-dinitrocyclohexa-1,3-diene
CID 174871216

Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetranitrocyclohexene-1-carboxylic acid?
The IUPAC name of 3,3,5,5-tetranitrocyclohexene-1-carboxylic acid (CID 151945062) is 3,3,5,5-tetranitrocyclohexene-1-carboxylic acid.
What is the SMILES notation for 3,3,5,5-tetranitrocyclohexene-1-carboxylic acid?
The canonical SMILES for 3,3,5,5-tetranitrocyclohexene-1-carboxylic acid is O=C(O)C1=CC([N+](=O)[O-])([N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])C1.
What is the InChIKey of 3,3,5,5-tetranitrocyclohexene-1-carboxylic acid?
The InChIKey is TVLWDQPZTPMYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O10/c12-5(13)4-1-6(8(14)15,9(16)17)3-7(2-4,10(18)19)11(20)21/h1H,2-3H2,(H,12,13).
What are the key properties of 3,3,5,5-tetranitrocyclohexene-1-carboxylic acid?
3,3,5,5-tetranitrocyclohexene-1-carboxylic acid has a molecular weight of 306.14 g/mol, XLogP of -0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetranitrocyclohexene-1-carboxylic acid is sourced from PubChem (CID 151945062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).