propyl propanimidate

C6H13NO — CID 57194648

IUPACpropyl propanimidate
SMILES[H]/N=C(\CC)OCCC
InChIInChI=1S/C6H13NO/c1-3-5-8-6(7)4-2/h7H,3-5H2,1-2H3/b7-6+
InChIKeyRLKKTDOEOMEEMZ-VOTSOKGWSA-N
MW115.18 g/mol
LogP1.80
Rot. Bonds3

About propyl propanimidate

propyl propanimidate (PubChem CID 57194648) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is propyl propanimidate.

Molecular Properties

Compound Namepropyl propanimidate
PubChem CID57194648
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Namepropyl propanimidate
SMILES[H]/N=C(\CC)OCCC
InChIInChI=1S/C6H13NO/c1-3-5-8-6(7)4-2/h7H,3-5H2,1-2H3/b7-6+
InChIKeyRLKKTDOEOMEEMZ-VOTSOKGWSA-N
XLogP1.80
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 51.80
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'}

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Frequently Asked Questions

What is the IUPAC name of propyl propanimidate?
The IUPAC name of propyl propanimidate (CID 57194648) is propyl propanimidate.
What is the SMILES notation for propyl propanimidate?
The canonical SMILES for propyl propanimidate is [H]/N=C(\CC)OCCC.
What is the InChIKey of propyl propanimidate?
The InChIKey is RLKKTDOEOMEEMZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H13NO/c1-3-5-8-6(7)4-2/h7H,3-5H2,1-2H3/b7-6+.
What are the key properties of propyl propanimidate?
propyl propanimidate has a molecular weight of 115.18 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl propanimidate is sourced from PubChem (CID 57194648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).