methyl (1Z,4Z,6E)-3-benzazocine-6-carboxylate

C13H11NO2 — CID 87212401

IUPACmethyl (1Z,4Z,6E)-3-benzazocine-6-carboxylate
SMILESCOC(=O)C1=c2\cccc\c2=C\C=N/C=C\1
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-VGWHLCFPSA-N
MW213.24 g/mol
LogP0.39
Rot. Bonds1

About methyl (1Z,4Z,6E)-3-benzazocine-6-carboxylate

methyl (1Z,4Z,6E)-3-benzazocine-6-carboxylate (PubChem CID 87212401) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is methyl (1Z,4Z,6E)-3-benzazocine-6-carboxylate.

Molecular Properties

Compound Namemethyl (1Z,4Z,6E)-3-benzazocine-6-carboxylate
PubChem CID87212401
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Namemethyl (1Z,4Z,6E)-3-benzazocine-6-carboxylate
SMILESCOC(=O)C1=c2\cccc\c2=C\C=N/C=C\1
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-VGWHLCFPSA-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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Related Compounds

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ethyl 3H-azepine-5-carboxylate
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Methyl azocine-4-carboxylate
CID 70075217
Methyl 2-methylidene-5-propyliminopent-3-enoate
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Methyl 3,4-dimethyl-7-(methylideneamino)hepta-2,4,6-trienoate
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methyl (Z,2E)-2-(2-ethyliminoethylidene)pent-3-enoate
CID 124133394
ethyl (Z,2E)-2-(2-ethyliminoethylidene)pent-3-enoate
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methyl (Z,2E)-2-(2-methyliminoethylidene)pent-3-enoate
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ethyl (E)-3-[[(2E)-3-acetylpenta-2,4-dienylidene]amino]prop-2-enoate
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CID 132216626

Frequently Asked Questions

What is the IUPAC name of methyl (1Z,4Z,6E)-3-benzazocine-6-carboxylate?
The IUPAC name of methyl (1Z,4Z,6E)-3-benzazocine-6-carboxylate (CID 87212401) is methyl (1Z,4Z,6E)-3-benzazocine-6-carboxylate.
What is the SMILES notation for methyl (1Z,4Z,6E)-3-benzazocine-6-carboxylate?
The canonical SMILES for methyl (1Z,4Z,6E)-3-benzazocine-6-carboxylate is COC(=O)C1=c2\cccc\c2=C\C=N/C=C\1.
What is the InChIKey of methyl (1Z,4Z,6E)-3-benzazocine-6-carboxylate?
The InChIKey is IVDNZBXSSOTGGM-VGWHLCFPSA-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,4Z,6E)-3-benzazocine-6-carboxylate?
methyl (1Z,4Z,6E)-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,4Z,6E)-3-benzazocine-6-carboxylate is sourced from PubChem (CID 87212401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).