methyl(3-oxopropyl)azanium chloride

C4H10ClNO — CID 160838803

IUPACmethyl(3-oxopropyl)azanium chloride
SMILESC[NH2+]CCC=O.[Cl-]
InChIInChI=1S/C4H9NO.ClH/c1-5-3-2-4-6;/h4-5H,2-3H2,1H3;1H
InChIKeySHTGANQEEDQCCO-UHFFFAOYSA-N
MW123.58 g/mol
LogP-4.23
Rot. Bonds3

About methyl(3-oxopropyl)azanium chloride

methyl(3-oxopropyl)azanium chloride (PubChem CID 160838803) has the molecular formula C4H10ClNO and a molecular weight of 123.58 g/mol. Its IUPAC name is methyl(3-oxopropyl)azanium chloride.

Molecular Properties

Compound Namemethyl(3-oxopropyl)azanium chloride
PubChem CID160838803
Molecular FormulaC4H10ClNO
Molecular Weight123.58 g/mol
Exact Mass123.05
IUPAC Namemethyl(3-oxopropyl)azanium chloride
SMILESC[NH2+]CCC=O.[Cl-]
InChIInChI=1S/C4H9NO.ClH/c1-5-3-2-4-6;/h4-5H,2-3H2,1H3;1H
InChIKeySHTGANQEEDQCCO-UHFFFAOYSA-N
XLogP-4.23
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.58
LogP ≤ 5-4.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-oxopropyl-[4-(3-oxopropylazaniumyl)butyl]azanium
CID 156621391
butanal;propane
CID 142417026
alumane;butanal
CID 175259224
butanal;dihydrate
CID 144519369
3-azaniumylpropyl(methyl)azanium
CID 6992742
lithium;butanal;hydride
CID 172997577
butanal;hydrate;hydrofluoride
CID 174309554
magnesium;butanal;hydride
CID 173011823
3-[[(Z)-prop-1-enyl]amino]propanal
CID 143480247
propanal;propane;yttrium
CID 161083042
hydron;pentanedial
CID 87858118
pentadecanedial
CID 22887412

Frequently Asked Questions

What is the IUPAC name of methyl(3-oxopropyl)azanium chloride?
The IUPAC name of methyl(3-oxopropyl)azanium chloride (CID 160838803) is methyl(3-oxopropyl)azanium chloride.
What is the SMILES notation for methyl(3-oxopropyl)azanium chloride?
The canonical SMILES for methyl(3-oxopropyl)azanium chloride is C[NH2+]CCC=O.[Cl-].
What is the InChIKey of methyl(3-oxopropyl)azanium chloride?
The InChIKey is SHTGANQEEDQCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO.ClH/c1-5-3-2-4-6;/h4-5H,2-3H2,1H3;1H.
What are the key properties of methyl(3-oxopropyl)azanium chloride?
methyl(3-oxopropyl)azanium chloride has a molecular weight of 123.58 g/mol, XLogP of -4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl(3-oxopropyl)azanium chloride is sourced from PubChem (CID 160838803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).