methyl 2-(cyclohexa-2,4-dien-1-ylideneamino)cyclooctene-1-carboxylate

C16H21NO2 — CID 5248192

IUPACmethyl 2-(cyclohexa-2,4-dien-1-ylideneamino)cyclooctene-1-carboxylate
SMILESCOC(=O)C1=C(/N=C2/C=CC=CC2)CCCCCC1
InChIInChI=1S/C16H21NO2/c1-19-16(18)14-11-7-2-3-8-12-15(14)17-13-9-5-4-6-10-13/h4-6,9H,2-3,7-8,10-12H2,1H3/b15-14?,17-13-
InChIKeyMVJYWVZCVSJMCB-CABNNLKDSA-N
MW259.35 g/mol
LogP3.72
Rot. Bonds2

About methyl 2-(cyclohexa-2,4-dien-1-ylideneamino)cyclooctene-1-carboxylate

methyl 2-(cyclohexa-2,4-dien-1-ylideneamino)cyclooctene-1-carboxylate (PubChem CID 5248192) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl 2-(cyclohexa-2,4-dien-1-ylideneamino)cyclooctene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(cyclohexa-2,4-dien-1-ylideneamino)cyclooctene-1-carboxylate
PubChem CID5248192
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namemethyl 2-(cyclohexa-2,4-dien-1-ylideneamino)cyclooctene-1-carboxylate
SMILESCOC(=O)C1=C(/N=C2/C=CC=CC2)CCCCCC1
InChIInChI=1S/C16H21NO2/c1-19-16(18)14-11-7-2-3-8-12-15(14)17-13-9-5-4-6-10-13/h4-6,9H,2-3,7-8,10-12H2,1H3/b15-14?,17-13-
InChIKeyMVJYWVZCVSJMCB-CABNNLKDSA-N
XLogP3.72
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-5-(oxomethylidene)-6-propyl-4H-pyridine-3-carboxylate
CID 23004078
methyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate
CID 123433506

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexa-2,4-dien-1-ylideneamino)cyclooctene-1-carboxylate?
The IUPAC name of methyl 2-(cyclohexa-2,4-dien-1-ylideneamino)cyclooctene-1-carboxylate (CID 5248192) is methyl 2-(cyclohexa-2,4-dien-1-ylideneamino)cyclooctene-1-carboxylate.
What is the SMILES notation for methyl 2-(cyclohexa-2,4-dien-1-ylideneamino)cyclooctene-1-carboxylate?
The canonical SMILES for methyl 2-(cyclohexa-2,4-dien-1-ylideneamino)cyclooctene-1-carboxylate is COC(=O)C1=C(/N=C2/C=CC=CC2)CCCCCC1.
What is the InChIKey of methyl 2-(cyclohexa-2,4-dien-1-ylideneamino)cyclooctene-1-carboxylate?
The InChIKey is MVJYWVZCVSJMCB-CABNNLKDSA-N. The full InChI is InChI=1S/C16H21NO2/c1-19-16(18)14-11-7-2-3-8-12-15(14)17-13-9-5-4-6-10-13/h4-6,9H,2-3,7-8,10-12H2,1H3/b15-14?,17-13-.
What are the key properties of methyl 2-(cyclohexa-2,4-dien-1-ylideneamino)cyclooctene-1-carboxylate?
methyl 2-(cyclohexa-2,4-dien-1-ylideneamino)cyclooctene-1-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexa-2,4-dien-1-ylideneamino)cyclooctene-1-carboxylate is sourced from PubChem (CID 5248192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).