3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylic acid

C8H8N2O2 — CID 155134900

IUPAC3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILES[H]/N=C1\C=C(C)C(C(=O)O)=C\C1=N/[H]
InChIInChI=1S/C8H8N2O2/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/b9-6+,10-7+
InChIKeyJFLSKNUYVCQYHQ-KZZDLZNXSA-N
MW164.16 g/mol
LogP1.00
Rot. Bonds1

About 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylic acid

3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 155134900) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID155134900
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILES[H]/N=C1\C=C(C)C(C(=O)O)=C\C1=N/[H]
InChIInChI=1S/C8H8N2O2/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/b9-6+,10-7+
InChIKeyJFLSKNUYVCQYHQ-KZZDLZNXSA-N
XLogP1.00
TPSA85.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylic acid (CID 155134900) is 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylic acid is [H]/N=C1\C=C(C)C(C(=O)O)=C\C1=N/[H].
What is the InChIKey of 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is JFLSKNUYVCQYHQ-KZZDLZNXSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-4-2-6(9)7(10)3-5(4)8(11)12/h2-3,9-10H,1H3,(H,11,12)/b9-6+,10-7+.
What are the key properties of 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylic acid?
3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 164.16 g/mol, XLogP of 1.00, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 155134900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).