[1-(4-methoxycyclohexyl)-3-oxopropan-2-yl]azanium chloride

C10H20ClNO2 — CID 91755289

IUPAC[1-(4-methoxycyclohexyl)-3-oxopropan-2-yl]azanium chloride
SMILESCOC1CCC(CC([NH3+])C=O)CC1.[Cl-]
InChIInChI=1S/C10H19NO2.ClH/c1-13-10-4-2-8(3-5-10)6-9(11)7-12;/h7-10H,2-6,11H2,1H3;1H
InChIKeyFKGQRQDAMJSPCR-UHFFFAOYSA-N
MW221.73 g/mol
LogP-2.60
Rot. Bonds4

About [1-(4-methoxycyclohexyl)-3-oxopropan-2-yl]azanium chloride

[1-(4-methoxycyclohexyl)-3-oxopropan-2-yl]azanium chloride (PubChem CID 91755289) has the molecular formula C10H20ClNO2 and a molecular weight of 221.73 g/mol. Its IUPAC name is [1-(4-methoxycyclohexyl)-3-oxopropan-2-yl]azanium chloride.

Molecular Properties

Compound Name[1-(4-methoxycyclohexyl)-3-oxopropan-2-yl]azanium chloride
PubChem CID91755289
Molecular FormulaC10H20ClNO2
Molecular Weight221.73 g/mol
Exact Mass221.12
IUPAC Name[1-(4-methoxycyclohexyl)-3-oxopropan-2-yl]azanium chloride
SMILESCOC1CCC(CC([NH3+])C=O)CC1.[Cl-]
InChIInChI=1S/C10H19NO2.ClH/c1-13-10-4-2-8(3-5-10)6-9(11)7-12;/h7-10H,2-6,11H2,1H3;1H
InChIKeyFKGQRQDAMJSPCR-UHFFFAOYSA-N
XLogP-2.60
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 5-2.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxycyclohexyl)-3-oxopropan-2-yl]azanium chloride?
The IUPAC name of [1-(4-methoxycyclohexyl)-3-oxopropan-2-yl]azanium chloride (CID 91755289) is [1-(4-methoxycyclohexyl)-3-oxopropan-2-yl]azanium chloride.
What is the SMILES notation for [1-(4-methoxycyclohexyl)-3-oxopropan-2-yl]azanium chloride?
The canonical SMILES for [1-(4-methoxycyclohexyl)-3-oxopropan-2-yl]azanium chloride is COC1CCC(CC([NH3+])C=O)CC1.[Cl-].
What is the InChIKey of [1-(4-methoxycyclohexyl)-3-oxopropan-2-yl]azanium chloride?
The InChIKey is FKGQRQDAMJSPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.ClH/c1-13-10-4-2-8(3-5-10)6-9(11)7-12;/h7-10H,2-6,11H2,1H3;1H.
What are the key properties of [1-(4-methoxycyclohexyl)-3-oxopropan-2-yl]azanium chloride?
[1-(4-methoxycyclohexyl)-3-oxopropan-2-yl]azanium chloride has a molecular weight of 221.73 g/mol, XLogP of -2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxycyclohexyl)-3-oxopropan-2-yl]azanium chloride is sourced from PubChem (CID 91755289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).