CID 59806961

C5H5NO2 — CID 59806961

IUPAC—
SMILES[CH]N1C(=O)CCC1=O
InChIInChI=1S/C5H5NO2/c1-6-4(7)2-3-5(6)8/h1H,2-3H2
InChIKeyQBXYYVAMGYEGRF-UHFFFAOYSA-N
MW111.10 g/mol
LogP-0.20
Rot. Bonds

About CID 59806961

CID 59806961 (PubChem CID 59806961) has the molecular formula C5H5NO2 and a molecular weight of 111.10 g/mol.

Molecular Properties

Compound NameCID 59806961
PubChem CID59806961
Molecular FormulaC5H5NO2
Molecular Weight111.10 g/mol
Exact Mass111.03
IUPAC Name—
SMILES[CH]N1C(=O)CCC1=O
InChIInChI=1S/C5H5NO2/c1-6-4(7)2-3-5(6)8/h1H,2-3H2
InChIKeyQBXYYVAMGYEGRF-UHFFFAOYSA-N
XLogP-0.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59806961?
The IUPAC name of CID 59806961 (CID 59806961) is not available.
What is the SMILES notation for CID 59806961?
The canonical SMILES for CID 59806961 is [CH]N1C(=O)CCC1=O.
What is the InChIKey of CID 59806961?
The InChIKey is QBXYYVAMGYEGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO2/c1-6-4(7)2-3-5(6)8/h1H,2-3H2.
What are the key properties of CID 59806961?
CID 59806961 has a molecular weight of 111.10 g/mol, XLogP of -0.20, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59806961 is sourced from PubChem (CID 59806961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).