methyl N-[(3E,5E)-5-(1-chloroethenyl)nona-3,5,8-trien-4-yl]methanimidate

C13H18ClNO — CID 89315041

IUPACmethyl N-[(3E,5E)-5-(1-chloroethenyl)nona-3,5,8-trien-4-yl]methanimidate
SMILESC=CC/C=C(/C(=C)Cl)C(=CCC)/N=C/OC
InChIInChI=1S/C13H18ClNO/c1-5-7-9-12(11(3)14)13(8-6-2)15-10-16-4/h5,8-10H,1,3,6-7H2,2,4H3/b12-9-,13-8+,15-10+
InChIKeyQHYKSFCGEFOLHI-MKBPICHISA-N
MW239.75 g/mol
LogP4.21
Rot. Bonds7

About methyl N-[(3E,5E)-5-(1-chloroethenyl)nona-3,5,8-trien-4-yl]methanimidate

methyl N-[(3E,5E)-5-(1-chloroethenyl)nona-3,5,8-trien-4-yl]methanimidate (PubChem CID 89315041) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is methyl N-[(3E,5E)-5-(1-chloroethenyl)nona-3,5,8-trien-4-yl]methanimidate.

Molecular Properties

Compound Namemethyl N-[(3E,5E)-5-(1-chloroethenyl)nona-3,5,8-trien-4-yl]methanimidate
PubChem CID89315041
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Namemethyl N-[(3E,5E)-5-(1-chloroethenyl)nona-3,5,8-trien-4-yl]methanimidate
SMILESC=CC/C=C(/C(=C)Cl)C(=CCC)/N=C/OC
InChIInChI=1S/C13H18ClNO/c1-5-7-9-12(11(3)14)13(8-6-2)15-10-16-4/h5,8-10H,1,3,6-7H2,2,4H3/b12-9-,13-8+,15-10+
InChIKeyQHYKSFCGEFOLHI-MKBPICHISA-N
XLogP4.21
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3E,5E)-5-(1-chloroethenyl)nona-3,5,8-trien-4-yl]methanimidate?
The IUPAC name of methyl N-[(3E,5E)-5-(1-chloroethenyl)nona-3,5,8-trien-4-yl]methanimidate (CID 89315041) is methyl N-[(3E,5E)-5-(1-chloroethenyl)nona-3,5,8-trien-4-yl]methanimidate.
What is the SMILES notation for methyl N-[(3E,5E)-5-(1-chloroethenyl)nona-3,5,8-trien-4-yl]methanimidate?
The canonical SMILES for methyl N-[(3E,5E)-5-(1-chloroethenyl)nona-3,5,8-trien-4-yl]methanimidate is C=CC/C=C(/C(=C)Cl)C(=CCC)/N=C/OC.
What is the InChIKey of methyl N-[(3E,5E)-5-(1-chloroethenyl)nona-3,5,8-trien-4-yl]methanimidate?
The InChIKey is QHYKSFCGEFOLHI-MKBPICHISA-N. The full InChI is InChI=1S/C13H18ClNO/c1-5-7-9-12(11(3)14)13(8-6-2)15-10-16-4/h5,8-10H,1,3,6-7H2,2,4H3/b12-9-,13-8+,15-10+.
What are the key properties of methyl N-[(3E,5E)-5-(1-chloroethenyl)nona-3,5,8-trien-4-yl]methanimidate?
methyl N-[(3E,5E)-5-(1-chloroethenyl)nona-3,5,8-trien-4-yl]methanimidate has a molecular weight of 239.75 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3E,5E)-5-(1-chloroethenyl)nona-3,5,8-trien-4-yl]methanimidate is sourced from PubChem (CID 89315041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).