6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid

C8H8N2O7 — CID 87130256

IUPAC6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1([N+](=O)[O-])C=C([N+](=O)[O-])C=C(C(=O)O)C1O
InChIInChI=1S/C8H8N2O7/c1-8(10(16)17)3-4(9(14)15)2-5(6(8)11)7(12)13/h2-3,6,11H,1H3,(H,12,13)
InChIKeyJDYKMSMQKBSHLW-UHFFFAOYSA-N
MW244.16 g/mol
LogP-0.43
Rot. Bonds3

About 6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid

6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 87130256) has the molecular formula C8H8N2O7 and a molecular weight of 244.16 g/mol. Its IUPAC name is 6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid
PubChem CID87130256
Molecular FormulaC8H8N2O7
Molecular Weight244.16 g/mol
Exact Mass244.03
IUPAC Name6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid
SMILESCC1([N+](=O)[O-])C=C([N+](=O)[O-])C=C(C(=O)O)C1O
InChIInChI=1S/C8H8N2O7/c1-8(10(16)17)3-4(9(14)15)2-5(6(8)11)7(12)13/h2-3,6,11H,1H3,(H,12,13)
InChIKeyJDYKMSMQKBSHLW-UHFFFAOYSA-N
XLogP-0.43
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid (CID 87130256) is 6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid is CC1([N+](=O)[O-])C=C([N+](=O)[O-])C=C(C(=O)O)C1O.
What is the InChIKey of 6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is JDYKMSMQKBSHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O7/c1-8(10(16)17)3-4(9(14)15)2-5(6(8)11)7(12)13/h2-3,6,11H,1H3,(H,12,13).
What are the key properties of 6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid?
6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 244.16 g/mol, XLogP of -0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-methyl-3,5-dinitrocyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 87130256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).