1,5-dichloropentan-3-yl(oxido)azanium;hydrochloride

C5H12Cl3NO — CID 20849280

IUPAC1,5-dichloropentan-3-yl(oxido)azanium;hydrochloride
SMILESCl.[O-][NH2+]C(CCCl)CCCl
InChIInChI=1S/C5H11Cl2NO.ClH/c6-3-1-5(8-9)2-4-7;/h5H,1-4,8H2;1H
InChIKeyHOJICSIQOQZCMZ-UHFFFAOYSA-N
MW208.52 g/mol
LogP1.10
Rot. Bonds5

About 1,5-dichloropentan-3-yl(oxido)azanium;hydrochloride

1,5-dichloropentan-3-yl(oxido)azanium;hydrochloride (PubChem CID 20849280) has the molecular formula C5H12Cl3NO and a molecular weight of 208.52 g/mol. Its IUPAC name is 1,5-dichloropentan-3-yl(oxido)azanium;hydrochloride.

Molecular Properties

Compound Name1,5-dichloropentan-3-yl(oxido)azanium;hydrochloride
PubChem CID20849280
Molecular FormulaC5H12Cl3NO
Molecular Weight208.52 g/mol
Exact Mass207.00
IUPAC Name1,5-dichloropentan-3-yl(oxido)azanium;hydrochloride
SMILESCl.[O-][NH2+]C(CCCl)CCCl
InChIInChI=1S/C5H11Cl2NO.ClH/c6-3-1-5(8-9)2-4-7;/h5H,1-4,8H2;1H
InChIKeyHOJICSIQOQZCMZ-UHFFFAOYSA-N
XLogP1.10
TPSA39.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.52
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dichloropentan-3-yl(oxido)azanium;hydrochloride?
The IUPAC name of 1,5-dichloropentan-3-yl(oxido)azanium;hydrochloride (CID 20849280) is 1,5-dichloropentan-3-yl(oxido)azanium;hydrochloride.
What is the SMILES notation for 1,5-dichloropentan-3-yl(oxido)azanium;hydrochloride?
The canonical SMILES for 1,5-dichloropentan-3-yl(oxido)azanium;hydrochloride is Cl.[O-][NH2+]C(CCCl)CCCl.
What is the InChIKey of 1,5-dichloropentan-3-yl(oxido)azanium;hydrochloride?
The InChIKey is HOJICSIQOQZCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl2NO.ClH/c6-3-1-5(8-9)2-4-7;/h5H,1-4,8H2;1H.
What are the key properties of 1,5-dichloropentan-3-yl(oxido)azanium;hydrochloride?
1,5-dichloropentan-3-yl(oxido)azanium;hydrochloride has a molecular weight of 208.52 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloropentan-3-yl(oxido)azanium;hydrochloride is sourced from PubChem (CID 20849280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).