CID 10219447

C5H12BNO2 — CID 10219447

IUPAC—
SMILESCOC(=O)[B-][N+](C)(C)C
InChIInChI=1S/C5H12BNO2/c1-7(2,3)6-5(8)9-4/h1-4H3
InChIKeyNCZQTLLXJKCLOR-UHFFFAOYSA-N
MW128.97 g/mol
LogP0.08
Rot. Bonds2

About CID 10219447

CID 10219447 (PubChem CID 10219447) has the molecular formula C5H12BNO2 and a molecular weight of 128.97 g/mol.

Molecular Properties

Compound NameCID 10219447
PubChem CID10219447
Molecular FormulaC5H12BNO2
Molecular Weight128.97 g/mol
Exact Mass129.10
IUPAC Name—
SMILESCOC(=O)[B-][N+](C)(C)C
InChIInChI=1S/C5H12BNO2/c1-7(2,3)6-5(8)9-4/h1-4H3
InChIKeyNCZQTLLXJKCLOR-UHFFFAOYSA-N
XLogP0.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.97
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 134978923
CID 134978923
CID 134904444
CID 134904444
methoxycarbonyl(trimethyl)azanium
CID 87535167
bis(methoxycarbonyl(trimethyl)azanium) dichloride
CID 173225110
methyl boranylformate
CID 4077688
methyl acetate;ruthenium
CID 160799101
dimethyl oxalate
CID 11120
argon;methyl acetate
CID 169424774
dimethyl carbonate;ethane
CID 160632176
bismuthane;methyl acetate
CID 174537209
copper;methyl acetate
CID 174340034
acetamide;tetramethylazanium
CID 87267382

Frequently Asked Questions

What is the IUPAC name of CID 10219447?
The IUPAC name of CID 10219447 (CID 10219447) is not available.
What is the SMILES notation for CID 10219447?
The canonical SMILES for CID 10219447 is COC(=O)[B-][N+](C)(C)C.
What is the InChIKey of CID 10219447?
The InChIKey is NCZQTLLXJKCLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BNO2/c1-7(2,3)6-5(8)9-4/h1-4H3.
What are the key properties of CID 10219447?
CID 10219447 has a molecular weight of 128.97 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10219447 is sourced from PubChem (CID 10219447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).