methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate

C9H10N2O2 — CID 155698761

IUPACmethyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate
SMILES[H]/N=C1\C=C(C)C(C(=O)OC)=C\C1=N/[H]
InChIInChI=1S/C9H10N2O2/c1-5-3-7(10)8(11)4-6(5)9(12)13-2/h3-4,10-11H,1-2H3/b10-7+,11-8+
InChIKeyRRKXUSRNOAPJKV-AMMQDNIMSA-N
MW178.19 g/mol
LogP1.09
Rot. Bonds1

About methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate

methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 155698761) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate
PubChem CID155698761
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Namemethyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate
SMILES[H]/N=C1\C=C(C)C(C(=O)OC)=C\C1=N/[H]
InChIInChI=1S/C9H10N2O2/c1-5-3-7(10)8(11)4-6(5)9(12)13-2/h3-4,10-11H,1-2H3/b10-7+,11-8+
InChIKeyRRKXUSRNOAPJKV-AMMQDNIMSA-N
XLogP1.09
TPSA74.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate
CID 144524458
fluoro (3Z)-4-imino-3-(2-iminopropylidene)-5-methoxycyclohexa-1,5-diene-1-carboxylate
CID 156896221
Methoxycarbonyl-o-benzoquinone diimine
CID 129738302
Methyl 4-aminooxyiminocyclohexa-1,5-diene-1-carboxylate
CID 53918569
Ethyl 4-diazocyclohexa-1,5-diene-1-carboxylate
CID 54066856
Methyl 3-diazocyclohexa-1,5-diene-1-carboxylate
CID 54147688
Methyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate
CID 54221646
Methyl 3-bromo-6-iminocyclohexa-1,3-diene-1-carboxylate
CID 67613523
Ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
CID 70392857
Ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate
CID 70392858
Methyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
CID 70547433
Methyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate
CID 87356054

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate (CID 155698761) is methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate is [H]/N=C1\C=C(C)C(C(=O)OC)=C\C1=N/[H].
What is the InChIKey of methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is RRKXUSRNOAPJKV-AMMQDNIMSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-5-3-7(10)8(11)4-6(5)9(12)13-2/h3-4,10-11H,1-2H3/b10-7+,11-8+.
What are the key properties of methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate?
methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 178.19 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 155698761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).