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

C6H7NO3 — CID 3841

IUPAC2-(aminomethyl)-5-hydroxypyran-4-one
SMILESNCc1cc(=O)c(O)co1
InChIInChI=1S/C6H7NO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2,7H2
InChIKeyAULIQBZSRZXJJU-UHFFFAOYSA-N
MW141.13 g/mol
LogP-0.20
Rot. Bonds1

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

2-(aminomethyl)-5-hydroxypyran-4-one (PubChem CID 3841) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is 2-(aminomethyl)-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-5-hydroxypyran-4-one
PubChem CID3841
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name2-(aminomethyl)-5-hydroxypyran-4-one
SMILESNCc1cc(=O)c(O)co1
InChIInChI=1S/C6H7NO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2,7H2
InChIKeyAULIQBZSRZXJJU-UHFFFAOYSA-N
XLogP-0.20
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-hydroxypyran-4-one?
The IUPAC name of 2-(aminomethyl)-5-hydroxypyran-4-one (CID 3841) is 2-(aminomethyl)-5-hydroxypyran-4-one.
What is the SMILES notation for 2-(aminomethyl)-5-hydroxypyran-4-one?
The canonical SMILES for 2-(aminomethyl)-5-hydroxypyran-4-one is NCc1cc(=O)c(O)co1.
What is the InChIKey of 2-(aminomethyl)-5-hydroxypyran-4-one?
The InChIKey is AULIQBZSRZXJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c7-2-4-1-5(8)6(9)3-10-4/h1,3,9H,2,7H2.
What are the key properties of 2-(aminomethyl)-5-hydroxypyran-4-one?
2-(aminomethyl)-5-hydroxypyran-4-one has a molecular weight of 141.13 g/mol, XLogP of -0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-hydroxypyran-4-one is sourced from PubChem (CID 3841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).