methyl 2-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]acetate

C15H21NO2 — CID 123708234

IUPACmethyl 2-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]acetate
SMILESCOC(=O)C=C1C=CC(N2CCCCCC2)=CC1
InChIInChI=1S/C15H21NO2/c1-18-15(17)12-13-6-8-14(9-7-13)16-10-4-2-3-5-11-16/h6,8-9,12H,2-5,7,10-11H2,1H3
InChIKeyDDRFEOWLXNWCMF-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.81
Rot. Bonds2

About methyl 2-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]acetate

methyl 2-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]acetate (PubChem CID 123708234) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 2-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]acetate
PubChem CID123708234
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 2-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]acetate
SMILESCOC(=O)C=C1C=CC(N2CCCCCC2)=CC1
InChIInChI=1S/C15H21NO2/c1-18-15(17)12-13-6-8-14(9-7-13)16-10-4-2-3-5-11-16/h6,8-9,12H,2-5,7,10-11H2,1H3
InChIKeyDDRFEOWLXNWCMF-UHFFFAOYSA-N
XLogP2.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]acetate?
The IUPAC name of methyl 2-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]acetate (CID 123708234) is methyl 2-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]acetate.
What is the SMILES notation for methyl 2-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]acetate?
The canonical SMILES for methyl 2-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]acetate is COC(=O)C=C1C=CC(N2CCCCCC2)=CC1.
What is the InChIKey of methyl 2-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]acetate?
The InChIKey is DDRFEOWLXNWCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-18-15(17)12-13-6-8-14(9-7-13)16-10-4-2-3-5-11-16/h6,8-9,12H,2-5,7,10-11H2,1H3.
What are the key properties of methyl 2-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]acetate?
methyl 2-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]acetate has a molecular weight of 247.34 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(azepan-1-yl)cyclohexa-2,4-dien-1-ylidene]acetate is sourced from PubChem (CID 123708234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).