methyl-[(E)-5-oxopent-3-en-2-ylidene]azanium

C6H10NO+ — CID 58915953

IUPACmethyl-[(E)-5-oxopent-3-en-2-ylidene]azanium
SMILESC/[NH+]=C(C)/C=C/C=O
InChIInChI=1S/C6H9NO/c1-6(7-2)4-3-5-8/h3-5H,1-2H3/p+1/b4-3+,7-6+
InChIKeyAOYJTEJADDRGBT-FZWLCVONSA-O
MW112.15 g/mol
LogP-1.09
Rot. Bonds2

About methyl-[(E)-5-oxopent-3-en-2-ylidene]azanium

methyl-[(E)-5-oxopent-3-en-2-ylidene]azanium (PubChem CID 58915953) has the molecular formula C6H10NO+ and a molecular weight of 112.15 g/mol. Its IUPAC name is methyl-[(E)-5-oxopent-3-en-2-ylidene]azanium.

Molecular Properties

Compound Namemethyl-[(E)-5-oxopent-3-en-2-ylidene]azanium
PubChem CID58915953
Molecular FormulaC6H10NO+
Molecular Weight112.15 g/mol
Exact Mass112.08
IUPAC Namemethyl-[(E)-5-oxopent-3-en-2-ylidene]azanium
SMILESC/[NH+]=C(C)/C=C/C=O
InChIInChI=1S/C6H9NO/c1-6(7-2)4-3-5-8/h3-5H,1-2H3/p+1/b4-3+,7-6+
InChIKeyAOYJTEJADDRGBT-FZWLCVONSA-O
XLogP-1.09
TPSA31.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.15
LogP ≤ 5-1.09
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-[(E)-5-oxopent-3-en-2-ylidene]azanium?
The IUPAC name of methyl-[(E)-5-oxopent-3-en-2-ylidene]azanium (CID 58915953) is methyl-[(E)-5-oxopent-3-en-2-ylidene]azanium.
What is the SMILES notation for methyl-[(E)-5-oxopent-3-en-2-ylidene]azanium?
The canonical SMILES for methyl-[(E)-5-oxopent-3-en-2-ylidene]azanium is C/[NH+]=C(C)/C=C/C=O.
What is the InChIKey of methyl-[(E)-5-oxopent-3-en-2-ylidene]azanium?
The InChIKey is AOYJTEJADDRGBT-FZWLCVONSA-O. The full InChI is InChI=1S/C6H9NO/c1-6(7-2)4-3-5-8/h3-5H,1-2H3/p+1/b4-3+,7-6+.
What are the key properties of methyl-[(E)-5-oxopent-3-en-2-ylidene]azanium?
methyl-[(E)-5-oxopent-3-en-2-ylidene]azanium has a molecular weight of 112.15 g/mol, XLogP of -1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[(E)-5-oxopent-3-en-2-ylidene]azanium is sourced from PubChem (CID 58915953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).