CID 88981815

C12H14BN3O2 — CID 88981815

IUPAC—
SMILES[B]c1cnc2c(c1)[nH]c(=O)n2C1CCCC(O)C1
InChIInChI=1S/C12H14BN3O2/c13-7-4-10-11(14-6-7)16(12(18)15-10)8-2-1-3-9(17)5-8/h4,6,8-9,17H,1-3,5H2,(H,15,18)
InChIKeyGETPHYJPFOJFCP-UHFFFAOYSA-N
MW243.07 g/mol
LogP-0.01
Rot. Bonds1

About CID 88981815

CID 88981815 (PubChem CID 88981815) has the molecular formula C12H14BN3O2 and a molecular weight of 243.07 g/mol.

Molecular Properties

Compound NameCID 88981815
PubChem CID88981815
Molecular FormulaC12H14BN3O2
Molecular Weight243.07 g/mol
Exact Mass243.12
IUPAC Name—
SMILES[B]c1cnc2c(c1)[nH]c(=O)n2C1CCCC(O)C1
InChIInChI=1S/C12H14BN3O2/c13-7-4-10-11(14-6-7)16(12(18)15-10)8-2-1-3-9(17)5-8/h4,6,8-9,17H,1-3,5H2,(H,15,18)
InChIKeyGETPHYJPFOJFCP-UHFFFAOYSA-N
XLogP-0.01
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.07
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 88981815?
The IUPAC name of CID 88981815 (CID 88981815) is not available.
What is the SMILES notation for CID 88981815?
The canonical SMILES for CID 88981815 is [B]c1cnc2c(c1)[nH]c(=O)n2C1CCCC(O)C1.
What is the InChIKey of CID 88981815?
The InChIKey is GETPHYJPFOJFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BN3O2/c13-7-4-10-11(14-6-7)16(12(18)15-10)8-2-1-3-9(17)5-8/h4,6,8-9,17H,1-3,5H2,(H,15,18).
What are the key properties of CID 88981815?
CID 88981815 has a molecular weight of 243.07 g/mol, XLogP of -0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88981815 is sourced from PubChem (CID 88981815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).