CID 145363438

C14H14BNO2 — CID 145363438

IUPAC—
SMILES[B]c1cc(C(C)C)c2c(c1)cc1n2CCOC1=O
InChIInChI=1S/C14H14BNO2/c1-8(2)11-7-10(15)5-9-6-12-14(17)18-4-3-16(12)13(9)11/h5-8H,3-4H2,1-2H3
InChIKeyFWXDLZQDJJGRIK-UHFFFAOYSA-N
MW239.08 g/mol
LogP1.73
Rot. Bonds1

About CID 145363438

CID 145363438 (PubChem CID 145363438) has the molecular formula C14H14BNO2 and a molecular weight of 239.08 g/mol.

Molecular Properties

Compound NameCID 145363438
PubChem CID145363438
Molecular FormulaC14H14BNO2
Molecular Weight239.08 g/mol
Exact Mass239.11
IUPAC Name—
SMILES[B]c1cc(C(C)C)c2c(c1)cc1n2CCOC1=O
InChIInChI=1S/C14H14BNO2/c1-8(2)11-7-10(15)5-9-6-12-14(17)18-4-3-16(12)13(9)11/h5-8H,3-4H2,1-2H3
InChIKeyFWXDLZQDJJGRIK-UHFFFAOYSA-N
XLogP1.73
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 51.73
H-Bond Donors ≤ 50
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 145363438?
The IUPAC name of CID 145363438 (CID 145363438) is not available.
What is the SMILES notation for CID 145363438?
The canonical SMILES for CID 145363438 is [B]c1cc(C(C)C)c2c(c1)cc1n2CCOC1=O.
What is the InChIKey of CID 145363438?
The InChIKey is FWXDLZQDJJGRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BNO2/c1-8(2)11-7-10(15)5-9-6-12-14(17)18-4-3-16(12)13(9)11/h5-8H,3-4H2,1-2H3.
What are the key properties of CID 145363438?
CID 145363438 has a molecular weight of 239.08 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145363438 is sourced from PubChem (CID 145363438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).