ethyl 5-chloropentanimidate

C7H14ClNO — CID 13163353

IUPACethyl 5-chloropentanimidate
SMILES[H]/N=C(/CCCCCl)OCC
InChIInChI=1S/C7H14ClNO/c1-2-10-7(9)5-3-4-6-8/h9H,2-6H2,1H3/b9-7-
InChIKeyIDISPSOQIDLIAL-CLFYSBASSA-N
MW163.65 g/mol
LogP2.41
Rot. Bonds5

About ethyl 5-chloropentanimidate

ethyl 5-chloropentanimidate (PubChem CID 13163353) has the molecular formula C7H14ClNO and a molecular weight of 163.65 g/mol. Its IUPAC name is ethyl 5-chloropentanimidate.

Molecular Properties

Compound Nameethyl 5-chloropentanimidate
PubChem CID13163353
Molecular FormulaC7H14ClNO
Molecular Weight163.65 g/mol
Exact Mass163.08
IUPAC Nameethyl 5-chloropentanimidate
SMILES[H]/N=C(/CCCCCl)OCC
InChIInChI=1S/C7H14ClNO/c1-2-10-7(9)5-3-4-6-8/h9H,2-6H2,1H3/b9-7-
InChIKeyIDISPSOQIDLIAL-CLFYSBASSA-N
XLogP2.41
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.65
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloropentanimidate?
The IUPAC name of ethyl 5-chloropentanimidate (CID 13163353) is ethyl 5-chloropentanimidate.
What is the SMILES notation for ethyl 5-chloropentanimidate?
The canonical SMILES for ethyl 5-chloropentanimidate is [H]/N=C(/CCCCCl)OCC.
What is the InChIKey of ethyl 5-chloropentanimidate?
The InChIKey is IDISPSOQIDLIAL-CLFYSBASSA-N. The full InChI is InChI=1S/C7H14ClNO/c1-2-10-7(9)5-3-4-6-8/h9H,2-6H2,1H3/b9-7-.
What are the key properties of ethyl 5-chloropentanimidate?
ethyl 5-chloropentanimidate has a molecular weight of 163.65 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloropentanimidate is sourced from PubChem (CID 13163353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).