[4-(methylamino)-4-oxobutan-2-ylidene]azanium

C5H11N2O+ — CID 59096564

IUPAC[4-(methylamino)-4-oxobutan-2-ylidene]azanium
SMILESCNC(=O)CC(C)=[NH2+]
InChIInChI=1S/C5H10N2O/c1-4(6)3-5(8)7-2/h6H,3H2,1-2H3,(H,7,8)/p+1
InChIKeyZFDQNBIQNKCKAR-UHFFFAOYSA-O
MW115.16 g/mol
LogP-1.66
Rot. Bonds2

About [4-(methylamino)-4-oxobutan-2-ylidene]azanium

[4-(methylamino)-4-oxobutan-2-ylidene]azanium (PubChem CID 59096564) has the molecular formula C5H11N2O+ and a molecular weight of 115.16 g/mol. Its IUPAC name is [4-(methylamino)-4-oxobutan-2-ylidene]azanium.

Molecular Properties

Compound Name[4-(methylamino)-4-oxobutan-2-ylidene]azanium
PubChem CID59096564
Molecular FormulaC5H11N2O+
Molecular Weight115.16 g/mol
Exact Mass115.09
IUPAC Name[4-(methylamino)-4-oxobutan-2-ylidene]azanium
SMILESCNC(=O)CC(C)=[NH2+]
InChIInChI=1S/C5H10N2O/c1-4(6)3-5(8)7-2/h6H,3H2,1-2H3,(H,7,8)/p+1
InChIKeyZFDQNBIQNKCKAR-UHFFFAOYSA-O
XLogP-1.66
TPSA54.69 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.16
LogP ≤ 5-1.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 [4-(methylamino)-4-oxobutan-2-ylidene]azanium?
The IUPAC name of [4-(methylamino)-4-oxobutan-2-ylidene]azanium (CID 59096564) is [4-(methylamino)-4-oxobutan-2-ylidene]azanium.
What is the SMILES notation for [4-(methylamino)-4-oxobutan-2-ylidene]azanium?
The canonical SMILES for [4-(methylamino)-4-oxobutan-2-ylidene]azanium is CNC(=O)CC(C)=[NH2+].
What is the InChIKey of [4-(methylamino)-4-oxobutan-2-ylidene]azanium?
The InChIKey is ZFDQNBIQNKCKAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H10N2O/c1-4(6)3-5(8)7-2/h6H,3H2,1-2H3,(H,7,8)/p+1.
What are the key properties of [4-(methylamino)-4-oxobutan-2-ylidene]azanium?
[4-(methylamino)-4-oxobutan-2-ylidene]azanium has a molecular weight of 115.16 g/mol, XLogP of -1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)-4-oxobutan-2-ylidene]azanium is sourced from PubChem (CID 59096564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).