2-(aminomethyl)-5-pentoxypyran-4-one

C11H17NO3 — CID 82064026

IUPAC2-(aminomethyl)-5-pentoxypyran-4-one
SMILESCCCCCOc1coc(CN)cc1=O
InChIInChI=1S/C11H17NO3/c1-2-3-4-5-14-11-8-15-9(7-12)6-10(11)13/h6,8H,2-5,7,12H2,1H3
InChIKeyYZXRAKQPCBSYDH-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.67
Rot. Bonds6

About 2-(aminomethyl)-5-pentoxypyran-4-one

2-(aminomethyl)-5-pentoxypyran-4-one (PubChem CID 82064026) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 2-(aminomethyl)-5-pentoxypyran-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-5-pentoxypyran-4-one
PubChem CID82064026
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name2-(aminomethyl)-5-pentoxypyran-4-one
SMILESCCCCCOc1coc(CN)cc1=O
InChIInChI=1S/C11H17NO3/c1-2-3-4-5-14-11-8-15-9(7-12)6-10(11)13/h6,8H,2-5,7,12H2,1H3
InChIKeyYZXRAKQPCBSYDH-UHFFFAOYSA-N
XLogP1.67
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-pentoxypyran-4-one?
The IUPAC name of 2-(aminomethyl)-5-pentoxypyran-4-one (CID 82064026) is 2-(aminomethyl)-5-pentoxypyran-4-one.
What is the SMILES notation for 2-(aminomethyl)-5-pentoxypyran-4-one?
The canonical SMILES for 2-(aminomethyl)-5-pentoxypyran-4-one is CCCCCOc1coc(CN)cc1=O.
What is the InChIKey of 2-(aminomethyl)-5-pentoxypyran-4-one?
The InChIKey is YZXRAKQPCBSYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-3-4-5-14-11-8-15-9(7-12)6-10(11)13/h6,8H,2-5,7,12H2,1H3.
What are the key properties of 2-(aminomethyl)-5-pentoxypyran-4-one?
2-(aminomethyl)-5-pentoxypyran-4-one has a molecular weight of 211.26 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-pentoxypyran-4-one is sourced from PubChem (CID 82064026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).