CID 21032092

C8H14BNO3 — CID 21032092

IUPAC—
SMILES[B]C(=O)N(C)C(C(=O)OC)C(C)C
InChIInChI=1S/C8H14BNO3/c1-5(2)6(7(11)13-4)10(3)8(9)12/h5-6H,1-4H3
InChIKeyAHFMCDWVMZGUNB-UHFFFAOYSA-N
MW183.02 g/mol
LogP0.40
Rot. Bonds3

About CID 21032092

CID 21032092 (PubChem CID 21032092) has the molecular formula C8H14BNO3 and a molecular weight of 183.02 g/mol.

Molecular Properties

Compound NameCID 21032092
PubChem CID21032092
Molecular FormulaC8H14BNO3
Molecular Weight183.02 g/mol
Exact Mass183.11
IUPAC Name—
SMILES[B]C(=O)N(C)C(C(=O)OC)C(C)C
InChIInChI=1S/C8H14BNO3/c1-5(2)6(7(11)13-4)10(3)8(9)12/h5-6H,1-4H3
InChIKeyAHFMCDWVMZGUNB-UHFFFAOYSA-N
XLogP0.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.02
LogP ≤ 50.40
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 21032092?
The IUPAC name of CID 21032092 (CID 21032092) is not available.
What is the SMILES notation for CID 21032092?
The canonical SMILES for CID 21032092 is [B]C(=O)N(C)C(C(=O)OC)C(C)C.
What is the InChIKey of CID 21032092?
The InChIKey is AHFMCDWVMZGUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BNO3/c1-5(2)6(7(11)13-4)10(3)8(9)12/h5-6H,1-4H3.
What are the key properties of CID 21032092?
CID 21032092 has a molecular weight of 183.02 g/mol, XLogP of 0.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21032092 is sourced from PubChem (CID 21032092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).