CID 88582147

C6H7BN2O — CID 88582147

IUPAC—
SMILES[B]c1cc(C)nn(C)c1=O
InChIInChI=1S/C6H7BN2O/c1-4-3-5(7)6(10)9(2)8-4/h3H,1-2H3
InChIKeyCWFHNRYCQGHANN-UHFFFAOYSA-N
MW133.95 g/mol
LogP-1.12
Rot. Bonds

About CID 88582147

CID 88582147 (PubChem CID 88582147) has the molecular formula C6H7BN2O and a molecular weight of 133.95 g/mol.

Molecular Properties

Compound NameCID 88582147
PubChem CID88582147
Molecular FormulaC6H7BN2O
Molecular Weight133.95 g/mol
Exact Mass134.07
IUPAC Name—
SMILES[B]c1cc(C)nn(C)c1=O
InChIInChI=1S/C6H7BN2O/c1-4-3-5(7)6(10)9(2)8-4/h3H,1-2H3
InChIKeyCWFHNRYCQGHANN-UHFFFAOYSA-N
XLogP-1.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.95
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88582147?
The IUPAC name of CID 88582147 (CID 88582147) is not available.
What is the SMILES notation for CID 88582147?
The canonical SMILES for CID 88582147 is [B]c1cc(C)nn(C)c1=O.
What is the InChIKey of CID 88582147?
The InChIKey is CWFHNRYCQGHANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BN2O/c1-4-3-5(7)6(10)9(2)8-4/h3H,1-2H3.
What are the key properties of CID 88582147?
CID 88582147 has a molecular weight of 133.95 g/mol, XLogP of -1.12, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88582147 is sourced from PubChem (CID 88582147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).