ethane;N-methylmethanamine;methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate

C14H26N2O3 — CID 143624386

IUPACethane;N-methylmethanamine;methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate
SMILESCC.CNC.[H]/N=C(\OC)C1C=CC(C(=O)OC)=CC1
InChIInChI=1S/C10H13NO3.C2H7N.C2H6/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;1-3-2;1-2/h3,5-7,11H,4H2,1-2H3;3H,1-2H3;1-2H3/b11-9-;;
InChIKeyMVEBZPMLWYRTBY-WSELPHFCSA-N
MW270.37 g/mol
LogP2.15
Rot. Bonds2

About ethane;N-methylmethanamine;methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate

ethane;N-methylmethanamine;methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate (PubChem CID 143624386) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is ethane;N-methylmethanamine;methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethane;N-methylmethanamine;methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate
PubChem CID143624386
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nameethane;N-methylmethanamine;methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate
SMILESCC.CNC.[H]/N=C(\OC)C1C=CC(C(=O)OC)=CC1
InChIInChI=1S/C10H13NO3.C2H7N.C2H6/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;1-3-2;1-2/h3,5-7,11H,4H2,1-2H3;3H,1-2H3;1-2H3/b11-9-;;
InChIKeyMVEBZPMLWYRTBY-WSELPHFCSA-N
XLogP2.15
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-methanimidoylcyclohexa-1,5-diene-1-carboxylate
CID 91097680
methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate
CID 143624387

Frequently Asked Questions

What is the IUPAC name of ethane;N-methylmethanamine;methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of ethane;N-methylmethanamine;methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate (CID 143624386) is ethane;N-methylmethanamine;methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for ethane;N-methylmethanamine;methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for ethane;N-methylmethanamine;methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate is CC.CNC.[H]/N=C(\OC)C1C=CC(C(=O)OC)=CC1.
What is the InChIKey of ethane;N-methylmethanamine;methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is MVEBZPMLWYRTBY-WSELPHFCSA-N. The full InChI is InChI=1S/C10H13NO3.C2H7N.C2H6/c1-13-9(11)7-3-5-8(6-4-7)10(12)14-2;1-3-2;1-2/h3,5-7,11H,4H2,1-2H3;3H,1-2H3;1-2H3/b11-9-;;.
What are the key properties of ethane;N-methylmethanamine;methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate?
ethane;N-methylmethanamine;methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methylmethanamine;methyl 4-(C-methoxycarbonimidoyl)cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 143624386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).