CID 123934355

C16H28BN2O4 — CID 123934355

IUPAC—
SMILESCc1nn(C(=O)OC(C)(C)C)c(C)c1[B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C16H28BN2O4/c1-10-12(17-23-16(8,9)15(6,7)21)11(2)19(18-10)13(20)22-14(3,4)5/h21H,1-9H3
InChIKeyMYUQBQZFYWKORA-UHFFFAOYSA-N
MW323.22 g/mol
LogP2.09
Rot. Bonds4

About CID 123934355

CID 123934355 (PubChem CID 123934355) has the molecular formula C16H28BN2O4 and a molecular weight of 323.22 g/mol.

Molecular Properties

Compound NameCID 123934355
PubChem CID123934355
Molecular FormulaC16H28BN2O4
Molecular Weight323.22 g/mol
Exact Mass323.21
IUPAC Name—
SMILESCc1nn(C(=O)OC(C)(C)C)c(C)c1[B]OC(C)(C)C(C)(C)O
InChIInChI=1S/C16H28BN2O4/c1-10-12(17-23-16(8,9)15(6,7)21)11(2)19(18-10)13(20)22-14(3,4)5/h21H,1-9H3
InChIKeyMYUQBQZFYWKORA-UHFFFAOYSA-N
XLogP2.09
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 123934355?
The IUPAC name of CID 123934355 (CID 123934355) is not available.
What is the SMILES notation for CID 123934355?
The canonical SMILES for CID 123934355 is Cc1nn(C(=O)OC(C)(C)C)c(C)c1[B]OC(C)(C)C(C)(C)O.
What is the InChIKey of CID 123934355?
The InChIKey is MYUQBQZFYWKORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BN2O4/c1-10-12(17-23-16(8,9)15(6,7)21)11(2)19(18-10)13(20)22-14(3,4)5/h21H,1-9H3.
What are the key properties of CID 123934355?
CID 123934355 has a molecular weight of 323.22 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123934355 is sourced from PubChem (CID 123934355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).