CID 159182179

C5H5NO2 — CID 159182179

IUPAC—
SMILESO.O=C=C1C=CC=N1
InChIInChI=1S/C5H3NO.H2O/c7-4-5-2-1-3-6-5;/h1-3H;1H2
InChIKeySLXZQSDTHNBPCA-UHFFFAOYSA-N
MW111.10 g/mol
LogP-0.48
Rot. Bonds

About CID 159182179

CID 159182179 (PubChem CID 159182179) has the molecular formula C5H5NO2 and a molecular weight of 111.10 g/mol.

Molecular Properties

Compound NameCID 159182179
PubChem CID159182179
Molecular FormulaC5H5NO2
Molecular Weight111.10 g/mol
Exact Mass111.03
IUPAC Name—
SMILESO.O=C=C1C=CC=N1
InChIInChI=1S/C5H3NO.H2O/c7-4-5-2-1-3-6-5;/h1-3H;1H2
InChIKeySLXZQSDTHNBPCA-UHFFFAOYSA-N
XLogP-0.48
TPSA60.93 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 ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159182179?
The IUPAC name of CID 159182179 (CID 159182179) is not available.
What is the SMILES notation for CID 159182179?
The canonical SMILES for CID 159182179 is O.O=C=C1C=CC=N1.
What is the InChIKey of CID 159182179?
The InChIKey is SLXZQSDTHNBPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NO.H2O/c7-4-5-2-1-3-6-5;/h1-3H;1H2.
What are the key properties of CID 159182179?
CID 159182179 has a molecular weight of 111.10 g/mol, XLogP of -0.48, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159182179 is sourced from PubChem (CID 159182179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).