CID 58917008

C5H5BN2O2 — CID 58917008

IUPAC—
SMILES[B]Nc1c(NC)c(=O)c1=O
InChIInChI=1S/C5H5BN2O2/c1-7-2-3(8-6)5(10)4(2)9/h7-8H,1H3
InChIKeyUIRZPVRZYWDYRF-UHFFFAOYSA-N
MW135.92 g/mol
LogP-1.18
Rot. Bonds2

About CID 58917008

CID 58917008 (PubChem CID 58917008) has the molecular formula C5H5BN2O2 and a molecular weight of 135.92 g/mol.

Molecular Properties

Compound NameCID 58917008
PubChem CID58917008
Molecular FormulaC5H5BN2O2
Molecular Weight135.92 g/mol
Exact Mass136.04
IUPAC Name—
SMILES[B]Nc1c(NC)c(=O)c1=O
InChIInChI=1S/C5H5BN2O2/c1-7-2-3(8-6)5(10)4(2)9/h7-8H,1H3
InChIKeyUIRZPVRZYWDYRF-UHFFFAOYSA-N
XLogP-1.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.92
LogP ≤ 5-1.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58917008?
The IUPAC name of CID 58917008 (CID 58917008) is not available.
What is the SMILES notation for CID 58917008?
The canonical SMILES for CID 58917008 is [B]Nc1c(NC)c(=O)c1=O.
What is the InChIKey of CID 58917008?
The InChIKey is UIRZPVRZYWDYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5BN2O2/c1-7-2-3(8-6)5(10)4(2)9/h7-8H,1H3.
What are the key properties of CID 58917008?
CID 58917008 has a molecular weight of 135.92 g/mol, XLogP of -1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58917008 is sourced from PubChem (CID 58917008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).