CID 89114397

C15H16BN3O3 — CID 89114397

IUPAC—
SMILES[B]c1ccc(OC)c2c(C(=O)C(=O)N3CCNCC3)c[nH]c12
InChIInChI=1S/C15H16BN3O3/c1-22-11-3-2-10(16)13-12(11)9(8-18-13)14(20)15(21)19-6-4-17-5-7-19/h2-3,8,17-18H,4-7H2,1H3
InChIKeyCCFTXAOUAANJBG-UHFFFAOYSA-N
MW297.12 g/mol
LogP-0.42
Rot. Bonds3

About CID 89114397

CID 89114397 (PubChem CID 89114397) has the molecular formula C15H16BN3O3 and a molecular weight of 297.12 g/mol.

Molecular Properties

Compound NameCID 89114397
PubChem CID89114397
Molecular FormulaC15H16BN3O3
Molecular Weight297.12 g/mol
Exact Mass297.13
IUPAC Name—
SMILES[B]c1ccc(OC)c2c(C(=O)C(=O)N3CCNCC3)c[nH]c12
InChIInChI=1S/C15H16BN3O3/c1-22-11-3-2-10(16)13-12(11)9(8-18-13)14(20)15(21)19-6-4-17-5-7-19/h2-3,8,17-18H,4-7H2,1H3
InChIKeyCCFTXAOUAANJBG-UHFFFAOYSA-N
XLogP-0.42
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.12
LogP ≤ 5-0.42
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 89114397?
The IUPAC name of CID 89114397 (CID 89114397) is not available.
What is the SMILES notation for CID 89114397?
The canonical SMILES for CID 89114397 is [B]c1ccc(OC)c2c(C(=O)C(=O)N3CCNCC3)c[nH]c12.
What is the InChIKey of CID 89114397?
The InChIKey is CCFTXAOUAANJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BN3O3/c1-22-11-3-2-10(16)13-12(11)9(8-18-13)14(20)15(21)19-6-4-17-5-7-19/h2-3,8,17-18H,4-7H2,1H3.
What are the key properties of CID 89114397?
CID 89114397 has a molecular weight of 297.12 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89114397 is sourced from PubChem (CID 89114397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).