bis(4-ethyliminocyclohexa-1,5-dien-1-yl)methanone

C17H20N2O — CID 175455026

IUPACbis(4-ethyliminocyclohexa-1,5-dien-1-yl)methanone
SMILESCC/N=C1\C=CC(C(=O)C2=CC/C(=N\CC)C=C2)=CC1
InChIInChI=1S/C17H20N2O/c1-3-18-15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19-4-2/h5-9,11H,3-4,10,12H2,1-2H3/b18-15-,19-16+
InChIKeyMHGJMXUILRKSGZ-CRZGPPRLSA-N
MW268.36 g/mol
LogP3.25
Rot. Bonds4

About bis(4-ethyliminocyclohexa-1,5-dien-1-yl)methanone

bis(4-ethyliminocyclohexa-1,5-dien-1-yl)methanone (PubChem CID 175455026) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is bis(4-ethyliminocyclohexa-1,5-dien-1-yl)methanone.

Molecular Properties

Compound Namebis(4-ethyliminocyclohexa-1,5-dien-1-yl)methanone
PubChem CID175455026
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Namebis(4-ethyliminocyclohexa-1,5-dien-1-yl)methanone
SMILESCC/N=C1\C=CC(C(=O)C2=CC/C(=N\CC)C=C2)=CC1
InChIInChI=1S/C17H20N2O/c1-3-18-15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19-4-2/h5-9,11H,3-4,10,12H2,1-2H3/b18-15-,19-16+
InChIKeyMHGJMXUILRKSGZ-CRZGPPRLSA-N
XLogP3.25
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.25
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 bis(4-ethyliminocyclohexa-1,5-dien-1-yl)methanone?
The IUPAC name of bis(4-ethyliminocyclohexa-1,5-dien-1-yl)methanone (CID 175455026) is bis(4-ethyliminocyclohexa-1,5-dien-1-yl)methanone.
What is the SMILES notation for bis(4-ethyliminocyclohexa-1,5-dien-1-yl)methanone?
The canonical SMILES for bis(4-ethyliminocyclohexa-1,5-dien-1-yl)methanone is CC/N=C1\C=CC(C(=O)C2=CC/C(=N\CC)C=C2)=CC1.
What is the InChIKey of bis(4-ethyliminocyclohexa-1,5-dien-1-yl)methanone?
The InChIKey is MHGJMXUILRKSGZ-CRZGPPRLSA-N. The full InChI is InChI=1S/C17H20N2O/c1-3-18-15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19-4-2/h5-9,11H,3-4,10,12H2,1-2H3/b18-15-,19-16+.
What are the key properties of bis(4-ethyliminocyclohexa-1,5-dien-1-yl)methanone?
bis(4-ethyliminocyclohexa-1,5-dien-1-yl)methanone has a molecular weight of 268.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethyliminocyclohexa-1,5-dien-1-yl)methanone is sourced from PubChem (CID 175455026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).