6-(azaniumylmethyl)-4-oxopyran-3-olate

C6H7NO3 — CID 32915200

IUPAC6-(azaniumylmethyl)-4-oxopyran-3-olate
SMILES[NH3+]Cc1cc(=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-1.54
Rot. Bonds1

About 6-(azaniumylmethyl)-4-oxopyran-3-olate

6-(azaniumylmethyl)-4-oxopyran-3-olate (PubChem CID 32915200) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is 6-(azaniumylmethyl)-4-oxopyran-3-olate.

Molecular Properties

Compound Name6-(azaniumylmethyl)-4-oxopyran-3-olate
PubChem CID32915200
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name6-(azaniumylmethyl)-4-oxopyran-3-olate
SMILES[NH3+]Cc1cc(=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-1.54
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-1.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(azaniumylmethyl)-4-oxopyran-3-olate?
The IUPAC name of 6-(azaniumylmethyl)-4-oxopyran-3-olate (CID 32915200) is 6-(azaniumylmethyl)-4-oxopyran-3-olate.
What is the SMILES notation for 6-(azaniumylmethyl)-4-oxopyran-3-olate?
The canonical SMILES for 6-(azaniumylmethyl)-4-oxopyran-3-olate is [NH3+]Cc1cc(=O)c([O-])co1.
What is the InChIKey of 6-(azaniumylmethyl)-4-oxopyran-3-olate?
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 6-(azaniumylmethyl)-4-oxopyran-3-olate?
6-(azaniumylmethyl)-4-oxopyran-3-olate has a molecular weight of 141.13 g/mol, XLogP of -1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azaniumylmethyl)-4-oxopyran-3-olate is sourced from PubChem (CID 32915200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).