methyl (1Z)-3-benzazocine-6-carboxylate

C13H11NO2 — CID 173033530

IUPACmethyl (1Z)-3-benzazocine-6-carboxylate
SMILESCOC(=O)C1=c2cccc/c2=C/C=N\C=C1
InChIInChI=1S/C13H11NO2/c1-16-13(15)12-7-9-14-8-6-10-4-2-3-5-11(10)12/h2-9H,1H3/b8-6-,9-7?,10-6-,12-7?,12-11?,14-8-,14-9?
InChIKeyIVDNZBXSSOTGGM-OHKPEVJISA-N
MW213.24 g/mol
LogP0.39
Rot. Bonds1

About methyl (1Z)-3-benzazocine-6-carboxylate

methyl (1Z)-3-benzazocine-6-carboxylate (PubChem CID 173033530) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is methyl (1Z)-3-benzazocine-6-carboxylate.

Molecular Properties

Compound Namemethyl (1Z)-3-benzazocine-6-carboxylate
PubChem CID173033530
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Namemethyl (1Z)-3-benzazocine-6-carboxylate
SMILESCOC(=O)C1=c2cccc/c2=C/C=N\C=C1
InChIInChI=1S/C13H11NO2/c1-16-13(15)12-7-9-14-8-6-10-4-2-3-5-11(10)12/h2-9H,1H3/b8-6-,9-7?,10-6-,12-7?,12-11?,14-8-,14-9?
InChIKeyIVDNZBXSSOTGGM-OHKPEVJISA-N
XLogP0.39
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-3-benzazocine-6-carboxylate?
The IUPAC name of methyl (1Z)-3-benzazocine-6-carboxylate (CID 173033530) is methyl (1Z)-3-benzazocine-6-carboxylate.
What is the SMILES notation for methyl (1Z)-3-benzazocine-6-carboxylate?
The canonical SMILES for methyl (1Z)-3-benzazocine-6-carboxylate is COC(=O)C1=c2cccc/c2=C/C=N\C=C1.
What is the InChIKey of methyl (1Z)-3-benzazocine-6-carboxylate?
The InChIKey is IVDNZBXSSOTGGM-OHKPEVJISA-N. The full InChI is InChI=1S/C13H11NO2/c1-16-13(15)12-7-9-14-8-6-10-4-2-3-5-11(10)12/h2-9H,1H3/b8-6-,9-7?,10-6-,12-7?,12-11?,14-8-,14-9?.
What are the key properties of methyl (1Z)-3-benzazocine-6-carboxylate?
methyl (1Z)-3-benzazocine-6-carboxylate has a molecular weight of 213.24 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-3-benzazocine-6-carboxylate is sourced from PubChem (CID 173033530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).