CID 88914842

C11H12BN3O — CID 88914842

IUPAC—
SMILES[B]c1cnc2[nH]cc(C(=O)CC(C)C)c2n1
InChIInChI=1S/C11H12BN3O/c1-6(2)3-8(16)7-4-13-11-10(7)15-9(12)5-14-11/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyDUWILXQYWBJFLF-UHFFFAOYSA-N
MW213.05 g/mol
LogP0.98
Rot. Bonds3

About CID 88914842

CID 88914842 (PubChem CID 88914842) has the molecular formula C11H12BN3O and a molecular weight of 213.05 g/mol.

Molecular Properties

Compound NameCID 88914842
PubChem CID88914842
Molecular FormulaC11H12BN3O
Molecular Weight213.05 g/mol
Exact Mass213.11
IUPAC Name—
SMILES[B]c1cnc2[nH]cc(C(=O)CC(C)C)c2n1
InChIInChI=1S/C11H12BN3O/c1-6(2)3-8(16)7-4-13-11-10(7)15-9(12)5-14-11/h4-6H,3H2,1-2H3,(H,13,14)
InChIKeyDUWILXQYWBJFLF-UHFFFAOYSA-N
XLogP0.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.05
LogP ≤ 50.98
H-Bond Donors ≤ 51
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 88914842?
The IUPAC name of CID 88914842 (CID 88914842) is not available.
What is the SMILES notation for CID 88914842?
The canonical SMILES for CID 88914842 is [B]c1cnc2[nH]cc(C(=O)CC(C)C)c2n1.
What is the InChIKey of CID 88914842?
The InChIKey is DUWILXQYWBJFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BN3O/c1-6(2)3-8(16)7-4-13-11-10(7)15-9(12)5-14-11/h4-6H,3H2,1-2H3,(H,13,14).
What are the key properties of CID 88914842?
CID 88914842 has a molecular weight of 213.05 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88914842 is sourced from PubChem (CID 88914842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).