1,3-dinitrocyclohexa-2,4-diene-1-carboxylic acid

C7H6N2O6 — CID 152521676

IUPAC1,3-dinitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1([N+](=O)[O-])C=C([N+](=O)[O-])C=CC1
InChIInChI=1S/C7H6N2O6/c10-6(11)7(9(14)15)3-1-2-5(4-7)8(12)13/h1-2,4H,3H2,(H,10,11)
InChIKeyYHQULFCMGRAQNM-UHFFFAOYSA-N
MW214.13 g/mol
LogP0.21
Rot. Bonds3

About 1,3-dinitrocyclohexa-2,4-diene-1-carboxylic acid

1,3-dinitrocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 152521676) has the molecular formula C7H6N2O6 and a molecular weight of 214.13 g/mol. Its IUPAC name is 1,3-dinitrocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,3-dinitrocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID152521676
Molecular FormulaC7H6N2O6
Molecular Weight214.13 g/mol
Exact Mass214.02
IUPAC Name1,3-dinitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESO=C(O)C1([N+](=O)[O-])C=C([N+](=O)[O-])C=CC1
InChIInChI=1S/C7H6N2O6/c10-6(11)7(9(14)15)3-1-2-5(4-7)8(12)13/h1-2,4H,3H2,(H,10,11)
InChIKeyYHQULFCMGRAQNM-UHFFFAOYSA-N
XLogP0.21
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.13
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-dinitrocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,3-dinitrocyclohexa-2,4-diene-1-carboxylic acid (CID 152521676) is 1,3-dinitrocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,3-dinitrocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,3-dinitrocyclohexa-2,4-diene-1-carboxylic acid is O=C(O)C1([N+](=O)[O-])C=C([N+](=O)[O-])C=CC1.
What is the InChIKey of 1,3-dinitrocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is YHQULFCMGRAQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2O6/c10-6(11)7(9(14)15)3-1-2-5(4-7)8(12)13/h1-2,4H,3H2,(H,10,11).
What are the key properties of 1,3-dinitrocyclohexa-2,4-diene-1-carboxylic acid?
1,3-dinitrocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 214.13 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitrocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 152521676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).