CID 58544165

C5H6NO2 — CID 58544165

IUPAC—
SMILES[CH2]OCc1ccno1
InChIInChI=1S/C5H6NO2/c1-7-4-5-2-3-6-8-5/h2-3H,1,4H2
InChIKeyIUYBQMPRELSQIK-UHFFFAOYSA-N
MW112.11 g/mol
LogP0.98
Rot. Bonds2

About CID 58544165

CID 58544165 (PubChem CID 58544165) has the molecular formula C5H6NO2 and a molecular weight of 112.11 g/mol.

Molecular Properties

Compound NameCID 58544165
PubChem CID58544165
Molecular FormulaC5H6NO2
Molecular Weight112.11 g/mol
Exact Mass112.04
IUPAC Name—
SMILES[CH2]OCc1ccno1
InChIInChI=1S/C5H6NO2/c1-7-4-5-2-3-6-8-5/h2-3H,1,4H2
InChIKeyIUYBQMPRELSQIK-UHFFFAOYSA-N
XLogP0.98
TPSA35.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.11
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 58544165?
The IUPAC name of CID 58544165 (CID 58544165) is not available.
What is the SMILES notation for CID 58544165?
The canonical SMILES for CID 58544165 is [CH2]OCc1ccno1.
What is the InChIKey of CID 58544165?
The InChIKey is IUYBQMPRELSQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6NO2/c1-7-4-5-2-3-6-8-5/h2-3H,1,4H2.
What are the key properties of CID 58544165?
CID 58544165 has a molecular weight of 112.11 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58544165 is sourced from PubChem (CID 58544165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).