CID 89393426

C12H17BN3O2 — CID 89393426

IUPAC—
SMILESCOc1cc(N2CCN([B]C=O)CC2)ccc1N
InChIInChI=1S/C12H17BN3O2/c1-18-12-8-10(2-3-11(12)14)15-4-6-16(7-5-15)13-9-17/h2-3,8-9H,4-7,14H2,1H3
InChIKeyIQRMMEFCBMTUFM-UHFFFAOYSA-N
MW246.10 g/mol
LogP0.21
Rot. Bonds4

About CID 89393426

CID 89393426 (PubChem CID 89393426) has the molecular formula C12H17BN3O2 and a molecular weight of 246.10 g/mol.

Molecular Properties

Compound NameCID 89393426
PubChem CID89393426
Molecular FormulaC12H17BN3O2
Molecular Weight246.10 g/mol
Exact Mass246.14
IUPAC Name—
SMILESCOc1cc(N2CCN([B]C=O)CC2)ccc1N
InChIInChI=1S/C12H17BN3O2/c1-18-12-8-10(2-3-11(12)14)15-4-6-16(7-5-15)13-9-17/h2-3,8-9H,4-7,14H2,1H3
InChIKeyIQRMMEFCBMTUFM-UHFFFAOYSA-N
XLogP0.21
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.10
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89393426?
The IUPAC name of CID 89393426 (CID 89393426) is not available.
What is the SMILES notation for CID 89393426?
The canonical SMILES for CID 89393426 is COc1cc(N2CCN([B]C=O)CC2)ccc1N.
What is the InChIKey of CID 89393426?
The InChIKey is IQRMMEFCBMTUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BN3O2/c1-18-12-8-10(2-3-11(12)14)15-4-6-16(7-5-15)13-9-17/h2-3,8-9H,4-7,14H2,1H3.
What are the key properties of CID 89393426?
CID 89393426 has a molecular weight of 246.10 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89393426 is sourced from PubChem (CID 89393426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).