methyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate

C12H15N3O2 — CID 657582

IUPACmethyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)c2n1CCCCC2
InChIInChI=1S/C12H15N3O2/c1-17-12(16)11-10(14)8(7-13)9-5-3-2-4-6-15(9)11/h2-6,14H2,1H3
InChIKeyZMUPFTILIONKHM-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.45
Rot. Bonds1

About methyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate

methyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate (PubChem CID 657582) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate
PubChem CID657582
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Namemethyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)c2n1CCCCC2
InChIInChI=1S/C12H15N3O2/c1-17-12(16)11-10(14)8(7-13)9-5-3-2-4-6-15(9)11/h2-6,14H2,1H3
InChIKeyZMUPFTILIONKHM-UHFFFAOYSA-N
XLogP1.45
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate?
The IUPAC name of methyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate (CID 657582) is methyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate.
What is the SMILES notation for methyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate?
The canonical SMILES for methyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate is COC(=O)c1c(N)c(C#N)c2n1CCCCC2.
What is the InChIKey of methyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate?
The InChIKey is ZMUPFTILIONKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-17-12(16)11-10(14)8(7-13)9-5-3-2-4-6-15(9)11/h2-6,14H2,1H3.
What are the key properties of methyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate?
methyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate is sourced from PubChem (CID 657582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).