methyl 2H-1,2-benzoxazocine-7-carboxylate

C12H11NO3 — CID 141000151

IUPACmethyl 2H-1,2-benzoxazocine-7-carboxylate
SMILESCOC(=O)c1cccc2o[nH]ccccc12
InChIInChI=1S/C12H11NO3/c1-15-12(14)10-6-4-7-11-9(10)5-2-3-8-13-16-11/h2-8,13H,1H3/b5-2-,8-3-
InChIKeyOXMYKDCEJUNQFC-KIYZCSCESA-N
MW217.22 g/mol
LogP2.67
Rot. Bonds1

About methyl 2H-1,2-benzoxazocine-7-carboxylate

methyl 2H-1,2-benzoxazocine-7-carboxylate (PubChem CID 141000151) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl 2H-1,2-benzoxazocine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2H-1,2-benzoxazocine-7-carboxylate
PubChem CID141000151
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Namemethyl 2H-1,2-benzoxazocine-7-carboxylate
SMILESCOC(=O)c1cccc2o[nH]ccccc12
InChIInChI=1S/C12H11NO3/c1-15-12(14)10-6-4-7-11-9(10)5-2-3-8-13-16-11/h2-8,13H,1H3/b5-2-,8-3-
InChIKeyOXMYKDCEJUNQFC-KIYZCSCESA-N
XLogP2.67
TPSA55.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2H-1,2-benzoxazocine-7-carboxylate?
The IUPAC name of methyl 2H-1,2-benzoxazocine-7-carboxylate (CID 141000151) is methyl 2H-1,2-benzoxazocine-7-carboxylate.
What is the SMILES notation for methyl 2H-1,2-benzoxazocine-7-carboxylate?
The canonical SMILES for methyl 2H-1,2-benzoxazocine-7-carboxylate is COC(=O)c1cccc2o[nH]ccccc12.
What is the InChIKey of methyl 2H-1,2-benzoxazocine-7-carboxylate?
The InChIKey is OXMYKDCEJUNQFC-KIYZCSCESA-N. The full InChI is InChI=1S/C12H11NO3/c1-15-12(14)10-6-4-7-11-9(10)5-2-3-8-13-16-11/h2-8,13H,1H3/b5-2-,8-3-.
What are the key properties of methyl 2H-1,2-benzoxazocine-7-carboxylate?
methyl 2H-1,2-benzoxazocine-7-carboxylate has a molecular weight of 217.22 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2H-1,2-benzoxazocine-7-carboxylate is sourced from PubChem (CID 141000151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).