methyl(7-oxohepta-2,5-dienylidene)azanium

C8H12NO+ — CID 58625613

IUPACmethyl(7-oxohepta-2,5-dienylidene)azanium
SMILESC/[NH+]=C/C=CCC=CC=O
InChIInChI=1S/C8H11NO/c1-9-7-5-3-2-4-6-8-10/h3-8H,2H2,1H3/p+1/b5-3?,6-4?,9-7+
InChIKeyPYWAARBWBUXGQW-CZCXMBDMSA-O
MW138.19 g/mol
LogP-0.53
Rot. Bonds4

About methyl(7-oxohepta-2,5-dienylidene)azanium

methyl(7-oxohepta-2,5-dienylidene)azanium (PubChem CID 58625613) has the molecular formula C8H12NO+ and a molecular weight of 138.19 g/mol. Its IUPAC name is methyl(7-oxohepta-2,5-dienylidene)azanium.

Molecular Properties

Compound Namemethyl(7-oxohepta-2,5-dienylidene)azanium
PubChem CID58625613
Molecular FormulaC8H12NO+
Molecular Weight138.19 g/mol
Exact Mass138.09
IUPAC Namemethyl(7-oxohepta-2,5-dienylidene)azanium
SMILESC/[NH+]=C/C=CCC=CC=O
InChIInChI=1S/C8H11NO/c1-9-7-5-3-2-4-6-8-10/h3-8H,2H2,1H3/p+1/b5-3?,6-4?,9-7+
InChIKeyPYWAARBWBUXGQW-CZCXMBDMSA-O
XLogP-0.53
TPSA31.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl(7-oxohepta-2,5-dienylidene)azanium?
The IUPAC name of methyl(7-oxohepta-2,5-dienylidene)azanium (CID 58625613) is methyl(7-oxohepta-2,5-dienylidene)azanium.
What is the SMILES notation for methyl(7-oxohepta-2,5-dienylidene)azanium?
The canonical SMILES for methyl(7-oxohepta-2,5-dienylidene)azanium is C/[NH+]=C/C=CCC=CC=O.
What is the InChIKey of methyl(7-oxohepta-2,5-dienylidene)azanium?
The InChIKey is PYWAARBWBUXGQW-CZCXMBDMSA-O. The full InChI is InChI=1S/C8H11NO/c1-9-7-5-3-2-4-6-8-10/h3-8H,2H2,1H3/p+1/b5-3?,6-4?,9-7+.
What are the key properties of methyl(7-oxohepta-2,5-dienylidene)azanium?
methyl(7-oxohepta-2,5-dienylidene)azanium has a molecular weight of 138.19 g/mol, XLogP of -0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(7-oxohepta-2,5-dienylidene)azanium is sourced from PubChem (CID 58625613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).