methyl butanimidate

C5H11NO — CID 6453093

IUPACmethyl butanimidate
SMILES[H]/N=C(/CCC)OC
InChIInChI=1S/C5H11NO/c1-3-4-5(6)7-2/h6H,3-4H2,1-2H3/b6-5-
InChIKeyXWHAHDIDRLUSHB-WAYWQWQTSA-N
MW101.15 g/mol
LogP1.41
Rot. Bonds2

About methyl butanimidate

methyl butanimidate (PubChem CID 6453093) has the molecular formula C5H11NO and a molecular weight of 101.15 g/mol. Its IUPAC name is methyl butanimidate.

Molecular Properties

Compound Namemethyl butanimidate
PubChem CID6453093
Molecular FormulaC5H11NO
Molecular Weight101.15 g/mol
Exact Mass101.08
IUPAC Namemethyl butanimidate
SMILES[H]/N=C(/CCC)OC
InChIInChI=1S/C5H11NO/c1-3-4-5(6)7-2/h6H,3-4H2,1-2H3/b6-5-
InChIKeyXWHAHDIDRLUSHB-WAYWQWQTSA-N
XLogP1.41
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.15
LogP ≤ 51.41
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 methyl butanimidate?
The IUPAC name of methyl butanimidate (CID 6453093) is methyl butanimidate.
What is the SMILES notation for methyl butanimidate?
The canonical SMILES for methyl butanimidate is [H]/N=C(/CCC)OC.
What is the InChIKey of methyl butanimidate?
The InChIKey is XWHAHDIDRLUSHB-WAYWQWQTSA-N. The full InChI is InChI=1S/C5H11NO/c1-3-4-5(6)7-2/h6H,3-4H2,1-2H3/b6-5-.
What are the key properties of methyl butanimidate?
methyl butanimidate has a molecular weight of 101.15 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl butanimidate is sourced from PubChem (CID 6453093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).