ethyl propanimidate;hydrochloride

C5H12ClNO — CID 13000588

IUPACethyl propanimidate;hydrochloride
SMILESCl.[H]/N=C(\CC)OCC
InChIInChI=1S/C5H11NO.ClH/c1-3-5(6)7-4-2;/h6H,3-4H2,1-2H3;1H/b6-5+;
InChIKeyATZIPACKTBIFAX-IPZCTEOASA-N
MW137.61 g/mol
LogP1.83
Rot. Bonds2

About ethyl propanimidate;hydrochloride

ethyl propanimidate;hydrochloride (PubChem CID 13000588) has the molecular formula C5H12ClNO and a molecular weight of 137.61 g/mol. Its IUPAC name is ethyl propanimidate;hydrochloride.

Molecular Properties

Compound Nameethyl propanimidate;hydrochloride
PubChem CID13000588
Molecular FormulaC5H12ClNO
Molecular Weight137.61 g/mol
Exact Mass137.06
IUPAC Nameethyl propanimidate;hydrochloride
SMILESCl.[H]/N=C(\CC)OCC
InChIInChI=1S/C5H11NO.ClH/c1-3-5(6)7-4-2;/h6H,3-4H2,1-2H3;1H/b6-5+;
InChIKeyATZIPACKTBIFAX-IPZCTEOASA-N
XLogP1.83
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.61
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl propanimidate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl propanimidate;hydrochloride?
The IUPAC name of ethyl propanimidate;hydrochloride (CID 13000588) is ethyl propanimidate;hydrochloride.
What is the SMILES notation for ethyl propanimidate;hydrochloride?
The canonical SMILES for ethyl propanimidate;hydrochloride is Cl.[H]/N=C(\CC)OCC.
What is the InChIKey of ethyl propanimidate;hydrochloride?
The InChIKey is ATZIPACKTBIFAX-IPZCTEOASA-N. The full InChI is InChI=1S/C5H11NO.ClH/c1-3-5(6)7-4-2;/h6H,3-4H2,1-2H3;1H/b6-5+;.
What are the key properties of ethyl propanimidate;hydrochloride?
ethyl propanimidate;hydrochloride has a molecular weight of 137.61 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl propanimidate;hydrochloride is sourced from PubChem (CID 13000588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).