methyl (1E,2Z,4Z,6Z)-1,2-benzodiazocine-10-carboxylate

C12H10N2O2 — CID 140641210

IUPACmethyl (1E,2Z,4Z,6Z)-1,2-benzodiazocine-10-carboxylate
SMILESCOC(=O)c1cccc2/c1=N\N=C/C=C\C=2
InChIInChI=1S/C12H10N2O2/c1-16-12(15)10-7-4-6-9-5-2-3-8-13-14-11(9)10/h2-8H,1H3/b3-2-,5-2-,8-3-,9-5-,13-8-,14-11+,14-13-
InChIKeyXKPYHPLGXANCPT-KIHVVFGQSA-N
MW214.22 g/mol
LogP0.43
Rot. Bonds1

About methyl (1E,2Z,4Z,6Z)-1,2-benzodiazocine-10-carboxylate

methyl (1E,2Z,4Z,6Z)-1,2-benzodiazocine-10-carboxylate (PubChem CID 140641210) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl (1E,2Z,4Z,6Z)-1,2-benzodiazocine-10-carboxylate.

Molecular Properties

Compound Namemethyl (1E,2Z,4Z,6Z)-1,2-benzodiazocine-10-carboxylate
PubChem CID140641210
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Namemethyl (1E,2Z,4Z,6Z)-1,2-benzodiazocine-10-carboxylate
SMILESCOC(=O)c1cccc2/c1=N\N=C/C=C\C=2
InChIInChI=1S/C12H10N2O2/c1-16-12(15)10-7-4-6-9-5-2-3-8-13-14-11(9)10/h2-8H,1H3/b3-2-,5-2-,8-3-,9-5-,13-8-,14-11+,14-13-
InChIKeyXKPYHPLGXANCPT-KIHVVFGQSA-N
XLogP0.43
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
dimethyl 3-trimethylsilylbenzene-1,2-dicarboxylate
CID 24938477
methyl 2-(diphenylcarbamoyl)benzoate
CID 785922
dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate
CID 15782892
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
dimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate
CID 13416679
methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794
methyl 1,4-benzodioxine-5-carboxylate
CID 15380893
lithium;hydride;methyl 2-hydroxybenzoate
CID 173284844
methyl 2-phosphanylbenzoate
CID 156736008

Frequently Asked Questions

What is the IUPAC name of methyl (1E,2Z,4Z,6Z)-1,2-benzodiazocine-10-carboxylate?
The IUPAC name of methyl (1E,2Z,4Z,6Z)-1,2-benzodiazocine-10-carboxylate (CID 140641210) is methyl (1E,2Z,4Z,6Z)-1,2-benzodiazocine-10-carboxylate.
What is the SMILES notation for methyl (1E,2Z,4Z,6Z)-1,2-benzodiazocine-10-carboxylate?
The canonical SMILES for methyl (1E,2Z,4Z,6Z)-1,2-benzodiazocine-10-carboxylate is COC(=O)c1cccc2/c1=N\N=C/C=C\C=2.
What is the InChIKey of methyl (1E,2Z,4Z,6Z)-1,2-benzodiazocine-10-carboxylate?
The InChIKey is XKPYHPLGXANCPT-KIHVVFGQSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-16-12(15)10-7-4-6-9-5-2-3-8-13-14-11(9)10/h2-8H,1H3/b3-2-,5-2-,8-3-,9-5-,13-8-,14-11+,14-13-.
What are the key properties of methyl (1E,2Z,4Z,6Z)-1,2-benzodiazocine-10-carboxylate?
methyl (1E,2Z,4Z,6Z)-1,2-benzodiazocine-10-carboxylate has a molecular weight of 214.22 g/mol, XLogP of 0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E,2Z,4Z,6Z)-1,2-benzodiazocine-10-carboxylate is sourced from PubChem (CID 140641210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).