1-[5-(hydroxymethyl)-2-nitrosophenyl]ethanone

C9H9NO3 — CID 89102546

IUPAC1-[5-(hydroxymethyl)-2-nitrosophenyl]ethanone
SMILESCC(=O)c1cc(CO)ccc1N=O
InChIInChI=1S/C9H9NO3/c1-6(12)8-4-7(5-11)2-3-9(8)10-13/h2-4,11H,5H2,1H3
InChIKeyXISRIXBVIBOVJI-UHFFFAOYSA-N
MW179.17 g/mol
LogP1.78
Rot. Bonds3

About 1-[5-(hydroxymethyl)-2-nitrosophenyl]ethanone

1-[5-(hydroxymethyl)-2-nitrosophenyl]ethanone (PubChem CID 89102546) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is 1-[5-(hydroxymethyl)-2-nitrosophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(hydroxymethyl)-2-nitrosophenyl]ethanone
PubChem CID89102546
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name1-[5-(hydroxymethyl)-2-nitrosophenyl]ethanone
SMILESCC(=O)c1cc(CO)ccc1N=O
InChIInChI=1S/C9H9NO3/c1-6(12)8-4-7(5-11)2-3-9(8)10-13/h2-4,11H,5H2,1H3
InChIKeyXISRIXBVIBOVJI-UHFFFAOYSA-N
XLogP1.78
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(hydroxymethyl)-2-nitrosophenyl]ethanone?
The IUPAC name of 1-[5-(hydroxymethyl)-2-nitrosophenyl]ethanone (CID 89102546) is 1-[5-(hydroxymethyl)-2-nitrosophenyl]ethanone.
What is the SMILES notation for 1-[5-(hydroxymethyl)-2-nitrosophenyl]ethanone?
The canonical SMILES for 1-[5-(hydroxymethyl)-2-nitrosophenyl]ethanone is CC(=O)c1cc(CO)ccc1N=O.
What is the InChIKey of 1-[5-(hydroxymethyl)-2-nitrosophenyl]ethanone?
The InChIKey is XISRIXBVIBOVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6(12)8-4-7(5-11)2-3-9(8)10-13/h2-4,11H,5H2,1H3.
What are the key properties of 1-[5-(hydroxymethyl)-2-nitrosophenyl]ethanone?
1-[5-(hydroxymethyl)-2-nitrosophenyl]ethanone has a molecular weight of 179.17 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(hydroxymethyl)-2-nitrosophenyl]ethanone is sourced from PubChem (CID 89102546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).