CID 59099999

C7H6BNO2 — CID 59099999

IUPAC—
SMILES[B]C(=O)N1C(=O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C7H6BNO2/c8-7(11)9-5-2-1-4(3-5)6(9)10/h1-2,4-5H,3H2/t4-,5-/m0/s1
InChIKeyNXGRDTSEVKPQCS-WHFBIAKZSA-N
MW146.94 g/mol
LogP0.06
Rot. Bonds

About CID 59099999

CID 59099999 (PubChem CID 59099999) has the molecular formula C7H6BNO2 and a molecular weight of 146.94 g/mol.

Molecular Properties

Compound NameCID 59099999
PubChem CID59099999
Molecular FormulaC7H6BNO2
Molecular Weight146.94 g/mol
Exact Mass147.05
IUPAC Name—
SMILES[B]C(=O)N1C(=O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C7H6BNO2/c8-7(11)9-5-2-1-4(3-5)6(9)10/h1-2,4-5H,3H2/t4-,5-/m0/s1
InChIKeyNXGRDTSEVKPQCS-WHFBIAKZSA-N
XLogP0.06
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.94
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59099999?
The IUPAC name of CID 59099999 (CID 59099999) is not available.
What is the SMILES notation for CID 59099999?
The canonical SMILES for CID 59099999 is [B]C(=O)N1C(=O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of CID 59099999?
The InChIKey is NXGRDTSEVKPQCS-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H6BNO2/c8-7(11)9-5-2-1-4(3-5)6(9)10/h1-2,4-5H,3H2/t4-,5-/m0/s1.
What are the key properties of CID 59099999?
CID 59099999 has a molecular weight of 146.94 g/mol, XLogP of 0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59099999 is sourced from PubChem (CID 59099999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).