3-methanimidoyloxypropyl formate

C5H9NO3 — CID 177168865

IUPAC3-methanimidoyloxypropyl formate
SMILES[H]/N=C/OCCCOC=O
InChIInChI=1S/C5H9NO3/c6-4-8-2-1-3-9-5-7/h4-6H,1-3H2/b6-4+
InChIKeyLAZNAQKQSOHWQQ-GQCTYLIASA-N
MW131.13 g/mol
LogP0.17
Rot. Bonds6

About 3-methanimidoyloxypropyl formate

3-methanimidoyloxypropyl formate (PubChem CID 177168865) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is 3-methanimidoyloxypropyl formate.

Molecular Properties

Compound Name3-methanimidoyloxypropyl formate
PubChem CID177168865
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name3-methanimidoyloxypropyl formate
SMILES[H]/N=C/OCCCOC=O
InChIInChI=1S/C5H9NO3/c6-4-8-2-1-3-9-5-7/h4-6H,1-3H2/b6-4+
InChIKeyLAZNAQKQSOHWQQ-GQCTYLIASA-N
XLogP0.17
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 3-methanimidoyloxypropyl formate?
The IUPAC name of 3-methanimidoyloxypropyl formate (CID 177168865) is 3-methanimidoyloxypropyl formate.
What is the SMILES notation for 3-methanimidoyloxypropyl formate?
The canonical SMILES for 3-methanimidoyloxypropyl formate is [H]/N=C/OCCCOC=O.
What is the InChIKey of 3-methanimidoyloxypropyl formate?
The InChIKey is LAZNAQKQSOHWQQ-GQCTYLIASA-N. The full InChI is InChI=1S/C5H9NO3/c6-4-8-2-1-3-9-5-7/h4-6H,1-3H2/b6-4+.
What are the key properties of 3-methanimidoyloxypropyl formate?
3-methanimidoyloxypropyl formate has a molecular weight of 131.13 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoyloxypropyl formate is sourced from PubChem (CID 177168865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).