propan-2-yl propanimidate

C6H13NO — CID 101172104

IUPACpropan-2-yl propanimidate
SMILES[H]/N=C(\CC)OC(C)C
InChIInChI=1S/C6H13NO/c1-4-6(7)8-5(2)3/h5,7H,4H2,1-3H3/b7-6+
InChIKeyFDZOSZXRSPIUOU-VOTSOKGWSA-N
MW115.18 g/mol
LogP1.80
Rot. Bonds2

About propan-2-yl propanimidate

propan-2-yl propanimidate (PubChem CID 101172104) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is propan-2-yl propanimidate.

Molecular Properties

Compound Namepropan-2-yl propanimidate
PubChem CID101172104
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Namepropan-2-yl propanimidate
SMILES[H]/N=C(\CC)OC(C)C
InChIInChI=1S/C6H13NO/c1-4-6(7)8-5(2)3/h5,7H,4H2,1-3H3/b7-6+
InChIKeyFDZOSZXRSPIUOU-VOTSOKGWSA-N
XLogP1.80
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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 propan-2-yl propanimidate?
The IUPAC name of propan-2-yl propanimidate (CID 101172104) is propan-2-yl propanimidate.
What is the SMILES notation for propan-2-yl propanimidate?
The canonical SMILES for propan-2-yl propanimidate is [H]/N=C(\CC)OC(C)C.
What is the InChIKey of propan-2-yl propanimidate?
The InChIKey is FDZOSZXRSPIUOU-VOTSOKGWSA-N. The full InChI is InChI=1S/C6H13NO/c1-4-6(7)8-5(2)3/h5,7H,4H2,1-3H3/b7-6+.
What are the key properties of propan-2-yl propanimidate?
propan-2-yl propanimidate has a molecular weight of 115.18 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl propanimidate is sourced from PubChem (CID 101172104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).