CID 149340390

C12H20BN2O2 — CID 149340390

IUPAC—
SMILESCc1ncc(N)cc1[B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C12H20BN2O2/c1-8-10(6-9(14)7-15-8)13-17-12(4,5)11(2,3)16/h6-7,16H,14H2,1-5H3
InChIKeyGGXMWLOLJXPLFU-UHFFFAOYSA-N
MW235.12 g/mol
LogP0.78
Rot. Bonds4

About CID 149340390

CID 149340390 (PubChem CID 149340390) has the molecular formula C12H20BN2O2 and a molecular weight of 235.12 g/mol.

Molecular Properties

Compound NameCID 149340390
PubChem CID149340390
Molecular FormulaC12H20BN2O2
Molecular Weight235.12 g/mol
Exact Mass235.16
IUPAC Name—
SMILESCc1ncc(N)cc1[B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C12H20BN2O2/c1-8-10(6-9(14)7-15-8)13-17-12(4,5)11(2,3)16/h6-7,16H,14H2,1-5H3
InChIKeyGGXMWLOLJXPLFU-UHFFFAOYSA-N
XLogP0.78
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 50.78
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 149340390?
The IUPAC name of CID 149340390 (CID 149340390) is not available.
What is the SMILES notation for CID 149340390?
The canonical SMILES for CID 149340390 is Cc1ncc(N)cc1[B]OC(C)(C)C(C)(C)O.
What is the InChIKey of CID 149340390?
The InChIKey is GGXMWLOLJXPLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BN2O2/c1-8-10(6-9(14)7-15-8)13-17-12(4,5)11(2,3)16/h6-7,16H,14H2,1-5H3.
What are the key properties of CID 149340390?
CID 149340390 has a molecular weight of 235.12 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 149340390 is sourced from PubChem (CID 149340390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).