methyl (2E,8E)-10-amino-4,5,6,7-tetrahydroazecine-3-carboxylate

C11H16N2O2 — CID 129127714

IUPACmethyl (2E,8E)-10-amino-4,5,6,7-tetrahydroazecine-3-carboxylate
SMILESCOC(=O)/C1=C/N=C(N)\C=C\CCCC1
InChIInChI=1S/C11H16N2O2/c1-15-11(14)9-6-4-2-3-5-7-10(12)13-8-9/h5,7-8H,2-4,6H2,1H3,(H2,12,13)/b7-5+,9-8+
InChIKeyFKOITVXCYNABQP-ZIRGRKGMSA-N
MW208.26 g/mol
LogP1.53
Rot. Bonds1

About methyl (2E,8E)-10-amino-4,5,6,7-tetrahydroazecine-3-carboxylate

methyl (2E,8E)-10-amino-4,5,6,7-tetrahydroazecine-3-carboxylate (PubChem CID 129127714) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl (2E,8E)-10-amino-4,5,6,7-tetrahydroazecine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2E,8E)-10-amino-4,5,6,7-tetrahydroazecine-3-carboxylate
PubChem CID129127714
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Namemethyl (2E,8E)-10-amino-4,5,6,7-tetrahydroazecine-3-carboxylate
SMILESCOC(=O)/C1=C/N=C(N)\C=C\CCCC1
InChIInChI=1S/C11H16N2O2/c1-15-11(14)9-6-4-2-3-5-7-10(12)13-8-9/h5,7-8H,2-4,6H2,1H3,(H2,12,13)/b7-5+,9-8+
InChIKeyFKOITVXCYNABQP-ZIRGRKGMSA-N
XLogP1.53
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,8E)-10-amino-4,5,6,7-tetrahydroazecine-3-carboxylate?
The IUPAC name of methyl (2E,8E)-10-amino-4,5,6,7-tetrahydroazecine-3-carboxylate (CID 129127714) is methyl (2E,8E)-10-amino-4,5,6,7-tetrahydroazecine-3-carboxylate.
What is the SMILES notation for methyl (2E,8E)-10-amino-4,5,6,7-tetrahydroazecine-3-carboxylate?
The canonical SMILES for methyl (2E,8E)-10-amino-4,5,6,7-tetrahydroazecine-3-carboxylate is COC(=O)/C1=C/N=C(N)\C=C\CCCC1.
What is the InChIKey of methyl (2E,8E)-10-amino-4,5,6,7-tetrahydroazecine-3-carboxylate?
The InChIKey is FKOITVXCYNABQP-ZIRGRKGMSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-15-11(14)9-6-4-2-3-5-7-10(12)13-8-9/h5,7-8H,2-4,6H2,1H3,(H2,12,13)/b7-5+,9-8+.
What are the key properties of methyl (2E,8E)-10-amino-4,5,6,7-tetrahydroazecine-3-carboxylate?
methyl (2E,8E)-10-amino-4,5,6,7-tetrahydroazecine-3-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,8E)-10-amino-4,5,6,7-tetrahydroazecine-3-carboxylate is sourced from PubChem (CID 129127714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).