methyl 3-benzazocine-8-carboxylate

C13H11NO2 — CID 66941950

IUPACmethyl 3-benzazocine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C=C/C=N\C=C2
InChIInChI=1S/C13H11NO2/c1-16-13(15)12-5-4-10-6-8-14-7-2-3-11(10)9-12/h2-9H,1H3/b3-2?,7-2?,8-6?,10-6?,11-3?,14-7-,14-8?
InChIKeyYNDCEDGRTOBJCZ-RCNZUIFLSA-N
MW213.24 g/mol
LogP2.54
Rot. Bonds1

About methyl 3-benzazocine-8-carboxylate

methyl 3-benzazocine-8-carboxylate (PubChem CID 66941950) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is methyl 3-benzazocine-8-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzazocine-8-carboxylate
PubChem CID66941950
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Namemethyl 3-benzazocine-8-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C=C/C=N\C=C2
InChIInChI=1S/C13H11NO2/c1-16-13(15)12-5-4-10-6-8-14-7-2-3-11(10)9-12/h2-9H,1H3/b3-2?,7-2?,8-6?,10-6?,11-3?,14-7-,14-8?
InChIKeyYNDCEDGRTOBJCZ-RCNZUIFLSA-N
XLogP2.54
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 ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 70265363
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methyl 1,2-dihydroquinoline-6-carboxylate
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methyl 3-acetylbenzoate
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methyl 2-aminoquinoline-7-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzazocine-8-carboxylate?
The IUPAC name of methyl 3-benzazocine-8-carboxylate (CID 66941950) is methyl 3-benzazocine-8-carboxylate.
What is the SMILES notation for methyl 3-benzazocine-8-carboxylate?
The canonical SMILES for methyl 3-benzazocine-8-carboxylate is COC(=O)c1ccc2c(c1)C=C/C=N\C=C2.
What is the InChIKey of methyl 3-benzazocine-8-carboxylate?
The InChIKey is YNDCEDGRTOBJCZ-RCNZUIFLSA-N. The full InChI is InChI=1S/C13H11NO2/c1-16-13(15)12-5-4-10-6-8-14-7-2-3-11(10)9-12/h2-9H,1H3/b3-2?,7-2?,8-6?,10-6?,11-3?,14-7-,14-8?.
What are the key properties of methyl 3-benzazocine-8-carboxylate?
methyl 3-benzazocine-8-carboxylate has a molecular weight of 213.24 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzazocine-8-carboxylate is sourced from PubChem (CID 66941950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).