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

C10H15N3O2 — CID 155698760

IUPACmethanamine;methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate
SMILESCN.[H]/N=C1\C=C(C)C(C(=O)OC)=C\C1=N/[H]
InChIInChI=1S/C9H10N2O2.CH5N/c1-5-3-7(10)8(11)4-6(5)9(12)13-2;1-2/h3-4,10-11H,1-2H3;2H2,1H3/b10-7+,11-8+;
InChIKeyVRTOWEOSARZTSP-YXFMPUTOSA-N
MW209.25 g/mol
LogP0.66
Rot. Bonds1

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

methanamine;methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 155698760) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is methanamine;methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethanamine;methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate
PubChem CID155698760
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Namemethanamine;methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate
SMILESCN.[H]/N=C1\C=C(C)C(C(=O)OC)=C\C1=N/[H]
InChIInChI=1S/C9H10N2O2.CH5N/c1-5-3-7(10)8(11)4-6(5)9(12)13-2;1-2/h3-4,10-11H,1-2H3;2H2,1H3/b10-7+,11-8+;
InChIKeyVRTOWEOSARZTSP-YXFMPUTOSA-N
XLogP0.66
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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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
Methyl 3-diazocyclohexa-1,5-diene-1-carboxylate
CID 54147688
Methyl 6-aminooxyiminocyclohexa-1,3-diene-1-carboxylate
CID 54221646
Ethyl 6-iminocyclohexa-1,3-diene-1-carboxylate
CID 70392858
Methyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
CID 70547433
Methyl 5-amino-4-hydroxyimino-6-methylcyclohexa-1,5-diene-1-carboxylate
CID 87531758
Methyl 3,4-diiminocyclohexa-1,5-diene-1-carboxylate
CID 89322291
Methyl 4-diazocyclohexa-1,5-diene-1-carboxylate
CID 90098303
Methyl 5-amino-2-(3-aminoprop-1-enyl)-4-iminopent-2-enoate
CID 90984314

Frequently Asked Questions

What is the IUPAC name of methanamine;methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methanamine;methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate (CID 155698760) is methanamine;methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methanamine;methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methanamine;methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate is CN.[H]/N=C1\C=C(C)C(C(=O)OC)=C\C1=N/[H].
What is the InChIKey of methanamine;methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is VRTOWEOSARZTSP-YXFMPUTOSA-N. The full InChI is InChI=1S/C9H10N2O2.CH5N/c1-5-3-7(10)8(11)4-6(5)9(12)13-2;1-2/h3-4,10-11H,1-2H3;2H2,1H3/b10-7+,11-8+;.
What are the key properties of methanamine;methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate?
methanamine;methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 209.25 g/mol, XLogP of 0.66, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;methyl 3,4-diimino-6-methylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 155698760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).