2-[amino(chloro)methyl]-5-hydroxypyran-4-one

C6H6ClNO3 — CID 90672511

IUPAC2-[amino(chloro)methyl]-5-hydroxypyran-4-one
SMILESNC(Cl)c1cc(=O)c(O)co1
InChIInChI=1S/C6H6ClNO3/c7-6(8)5-1-3(9)4(10)2-11-5/h1-2,6,10H,8H2
InChIKeyQOLUBFIYHCYZPC-UHFFFAOYSA-N
MW175.57 g/mol
LogP0.54
Rot. Bonds1

About 2-[amino(chloro)methyl]-5-hydroxypyran-4-one

2-[amino(chloro)methyl]-5-hydroxypyran-4-one (PubChem CID 90672511) has the molecular formula C6H6ClNO3 and a molecular weight of 175.57 g/mol. Its IUPAC name is 2-[amino(chloro)methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[amino(chloro)methyl]-5-hydroxypyran-4-one
PubChem CID90672511
Molecular FormulaC6H6ClNO3
Molecular Weight175.57 g/mol
Exact Mass175.00
IUPAC Name2-[amino(chloro)methyl]-5-hydroxypyran-4-one
SMILESNC(Cl)c1cc(=O)c(O)co1
InChIInChI=1S/C6H6ClNO3/c7-6(8)5-1-3(9)4(10)2-11-5/h1-2,6,10H,8H2
InChIKeyQOLUBFIYHCYZPC-UHFFFAOYSA-N
XLogP0.54
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.57
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(chloro)methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[amino(chloro)methyl]-5-hydroxypyran-4-one (CID 90672511) is 2-[amino(chloro)methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[amino(chloro)methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[amino(chloro)methyl]-5-hydroxypyran-4-one is NC(Cl)c1cc(=O)c(O)co1.
What is the InChIKey of 2-[amino(chloro)methyl]-5-hydroxypyran-4-one?
The InChIKey is QOLUBFIYHCYZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO3/c7-6(8)5-1-3(9)4(10)2-11-5/h1-2,6,10H,8H2.
What are the key properties of 2-[amino(chloro)methyl]-5-hydroxypyran-4-one?
2-[amino(chloro)methyl]-5-hydroxypyran-4-one has a molecular weight of 175.57 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(chloro)methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 90672511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).