CID 58229825

C10H13BNO3 — CID 58229825

IUPAC—
SMILESCc1ccc(C(=O)N(C)C)cc1O[B]O
InChIInChI=1S/C10H13BNO3/c1-7-4-5-8(10(13)12(2)3)6-9(7)15-11-14/h4-6,14H,1-3H3
InChIKeyQSSWPLKPIHPDGI-UHFFFAOYSA-N
MW206.03 g/mol
LogP0.60
Rot. Bonds3

About CID 58229825

CID 58229825 (PubChem CID 58229825) has the molecular formula C10H13BNO3 and a molecular weight of 206.03 g/mol.

Molecular Properties

Compound NameCID 58229825
PubChem CID58229825
Molecular FormulaC10H13BNO3
Molecular Weight206.03 g/mol
Exact Mass206.10
IUPAC Name—
SMILESCc1ccc(C(=O)N(C)C)cc1O[B]O
InChIInChI=1S/C10H13BNO3/c1-7-4-5-8(10(13)12(2)3)6-9(7)15-11-14/h4-6,14H,1-3H3
InChIKeyQSSWPLKPIHPDGI-UHFFFAOYSA-N
XLogP0.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.03
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N,N,3-trimethylbenzamide
CID 59263635
3,4-diethoxy-N,N-dimethylbenzamide
CID 3370911
3-methoxy-N,N-dimethyl-4-(2-methylphenyl)benzamide
CID 144693423
N,N,4-trimethyl-3-methylsulfonylbenzamide
CID 118473526
4-amino-N,N-dimethyl-3-[(2-methylpropan-2-yl)oxy]benzamide
CID 63358733
3-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-N,N,4-trimethylbenzamide
CID 109416246
4-ethyl-N,N,3-trimethylbenzamide
CID 150723672
3-[2-(3-chlorophenyl)-2-hydroxyethoxy]-N,N,4-trimethylbenzamide
CID 109416258
[5-(dimethylcarbamoyl)-2-methylphenyl] 3-(carbamoylamino)benzoate
CID 71940095
[5-(dimethylcarbamoyl)-2-methylphenyl] 2-methylsulfanylpyridine-3-carboxylate
CID 71940832
4-tert-butyl-N,N,3-trimethylbenzamide
CID 118473510
4-formyl-N,N,3-trimethylbenzamide
CID 131310713

Frequently Asked Questions

What is the IUPAC name of CID 58229825?
The IUPAC name of CID 58229825 (CID 58229825) is not available.
What is the SMILES notation for CID 58229825?
The canonical SMILES for CID 58229825 is Cc1ccc(C(=O)N(C)C)cc1O[B]O.
What is the InChIKey of CID 58229825?
The InChIKey is QSSWPLKPIHPDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BNO3/c1-7-4-5-8(10(13)12(2)3)6-9(7)15-11-14/h4-6,14H,1-3H3.
What are the key properties of CID 58229825?
CID 58229825 has a molecular weight of 206.03 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58229825 is sourced from PubChem (CID 58229825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).