ethyl 2-phenyliminocyclohexane-1-carboxylate

C15H19NO2 — CID 12779832

IUPACethyl 2-phenyliminocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC/C1=N\c1ccccc1
InChIInChI=1S/C15H19NO2/c1-2-18-15(17)13-10-6-7-11-14(13)16-12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3/b16-14+
InChIKeyYVXWYELOGPDUMR-JQIJEIRASA-N
MW245.32 g/mol
LogP3.51
Rot. Bonds3

About ethyl 2-phenyliminocyclohexane-1-carboxylate

ethyl 2-phenyliminocyclohexane-1-carboxylate (PubChem CID 12779832) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 2-phenyliminocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyliminocyclohexane-1-carboxylate
PubChem CID12779832
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Nameethyl 2-phenyliminocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC/C1=N\c1ccccc1
InChIInChI=1S/C15H19NO2/c1-2-18-15(17)13-10-6-7-11-14(13)16-12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3/b16-14+
InChIKeyYVXWYELOGPDUMR-JQIJEIRASA-N
XLogP3.51
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyliminocyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-phenyliminocyclohexane-1-carboxylate (CID 12779832) is ethyl 2-phenyliminocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-phenyliminocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-phenyliminocyclohexane-1-carboxylate is CCOC(=O)C1CCCC/C1=N\c1ccccc1.
What is the InChIKey of ethyl 2-phenyliminocyclohexane-1-carboxylate?
The InChIKey is YVXWYELOGPDUMR-JQIJEIRASA-N. The full InChI is InChI=1S/C15H19NO2/c1-2-18-15(17)13-10-6-7-11-14(13)16-12-8-4-3-5-9-12/h3-5,8-9,13H,2,6-7,10-11H2,1H3/b16-14+.
What are the key properties of ethyl 2-phenyliminocyclohexane-1-carboxylate?
ethyl 2-phenyliminocyclohexane-1-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyliminocyclohexane-1-carboxylate is sourced from PubChem (CID 12779832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).