methyl 2-(5-iminocyclohex-3-en-1-ylidene)acetate

C9H11NO2 — CID 90935197

IUPACmethyl 2-(5-iminocyclohex-3-en-1-ylidene)acetate
SMILES[H]/N=C1\C=CCC(=CC(=O)OC)C1
InChIInChI=1S/C9H11NO2/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2,4,6,10H,3,5H2,1H3/b7-6?,10-8+
InChIKeyGRIOTHDADWVFMX-NACQSJNXSA-N
MW165.19 g/mol
LogP1.46
Rot. Bonds1

About methyl 2-(5-iminocyclohex-3-en-1-ylidene)acetate

methyl 2-(5-iminocyclohex-3-en-1-ylidene)acetate (PubChem CID 90935197) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is methyl 2-(5-iminocyclohex-3-en-1-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(5-iminocyclohex-3-en-1-ylidene)acetate
PubChem CID90935197
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Namemethyl 2-(5-iminocyclohex-3-en-1-ylidene)acetate
SMILES[H]/N=C1\C=CCC(=CC(=O)OC)C1
InChIInChI=1S/C9H11NO2/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2,4,6,10H,3,5H2,1H3/b7-6?,10-8+
InChIKeyGRIOTHDADWVFMX-NACQSJNXSA-N
XLogP1.46
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-2-(5-methoxycyclohex-3-en-1-ylidene)acetate
CID 91128965
methyl 2-(5-aminocyclohexa-2,4-dien-1-ylidene)acetate
CID 66758734
methyl (2E)-2-[(2Z)-2-(2-methoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10466192
methyl 2-(1,1-dioxothian-4-ylidene)acetate
CID 79025898
methyl (2Z)-2-[(4E)-4-(2-methoxy-2-oxoethylidene)oxolan-3-ylidene]acetate
CID 177429398
methyl 6-iminocyclohexa-1,3-diene-1-carboxylate;hydrochloride
CID 70547433
methyl (2E)-2-(azepan-4-ylidene)acetate
CID 83846133
methyl 2-(1-acetylpiperidin-4-ylidene)acetate
CID 130490640
methyl 2-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ylidene)acetate
CID 171951556
methyl 2-(3-cyanocyclobutylidene)acetate
CID 155321008
methyl 2-(4-cyclohexylcyclohexylidene)acetate
CID 118992205
ethyl 4-iminocyclohexa-1,5-diene-1-carboxylate
CID 142650575

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-iminocyclohex-3-en-1-ylidene)acetate?
The IUPAC name of methyl 2-(5-iminocyclohex-3-en-1-ylidene)acetate (CID 90935197) is methyl 2-(5-iminocyclohex-3-en-1-ylidene)acetate.
What is the SMILES notation for methyl 2-(5-iminocyclohex-3-en-1-ylidene)acetate?
The canonical SMILES for methyl 2-(5-iminocyclohex-3-en-1-ylidene)acetate is [H]/N=C1\C=CCC(=CC(=O)OC)C1.
What is the InChIKey of methyl 2-(5-iminocyclohex-3-en-1-ylidene)acetate?
The InChIKey is GRIOTHDADWVFMX-NACQSJNXSA-N. The full InChI is InChI=1S/C9H11NO2/c1-12-9(11)6-7-3-2-4-8(10)5-7/h2,4,6,10H,3,5H2,1H3/b7-6?,10-8+.
What are the key properties of methyl 2-(5-iminocyclohex-3-en-1-ylidene)acetate?
methyl 2-(5-iminocyclohex-3-en-1-ylidene)acetate has a molecular weight of 165.19 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-iminocyclohex-3-en-1-ylidene)acetate is sourced from PubChem (CID 90935197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).