N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide

C10H12BNO3 — CID 58404201

IUPACN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide
SMILESCC(=O)N(C)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C10H12BNO3/c1-7(13)12(2)9-4-3-8-6-15-11(14)10(8)5-9/h3-5,14H,6H2,1-2H3
InChIKeyPPHRECOBNPERMN-UHFFFAOYSA-N
MW205.02 g/mol
LogP-0.11
Rot. Bonds1

About N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide

N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide (PubChem CID 58404201) has the molecular formula C10H12BNO3 and a molecular weight of 205.02 g/mol. Its IUPAC name is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide
PubChem CID58404201
Molecular FormulaC10H12BNO3
Molecular Weight205.02 g/mol
Exact Mass205.09
IUPAC NameN-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide
SMILESCC(=O)N(C)c1ccc2c(c1)B(O)OC2
InChIInChI=1S/C10H12BNO3/c1-7(13)12(2)9-4-3-8-6-15-11(14)10(8)5-9/h3-5,14H,6H2,1-2H3
InChIKeyPPHRECOBNPERMN-UHFFFAOYSA-N
XLogP-0.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.02
LogP ≤ 5-0.11
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-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
CID 164629053
4-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
CID 164629098
6-(phenylamino)benzo[c][1,2]oxaborol-1(3H)-ol
CID 54587116
4-(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)-N,N-dimethylaniline
CID 164613566
1-(4-(Hydroxymethyl)phenyl)pyrrolidin-2-one
CID 23591876
N-hexadecyl-N-[4-(hydroxymethyl)phenyl]acetamide
CID 44279933
3-bromo-N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)propanamide
CID 156012991
N-(1-Hydroxy-1,3-dihydrobenzo[c][1,2]oxaborol-6-yl)hexanamide
CID 168276662
1-{4-[4-(Hydroxymethyl)phenyl]piperazin-1-yl}ethan-1-one
CID 28945725
6-(Ethylamino)-5-fluoro-1,3-dihydro-2,1-benzoxaborol-1-ol
CID 101473074
N-[4-(Hydroxymethyl)phenyl]-N-methylacetamide
CID 54439979
(3R)-1-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)pyrrolidin-3-ol
CID 177663072

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide?
The IUPAC name of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide (CID 58404201) is N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide.
What is the SMILES notation for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide?
The canonical SMILES for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide is CC(=O)N(C)c1ccc2c(c1)B(O)OC2.
What is the InChIKey of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide?
The InChIKey is PPHRECOBNPERMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BNO3/c1-7(13)12(2)9-4-3-8-6-15-11(14)10(8)5-9/h3-5,14H,6H2,1-2H3.
What are the key properties of N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide?
N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide has a molecular weight of 205.02 g/mol, XLogP of -0.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3H-2,1-benzoxaborol-6-yl)-N-methylacetamide is sourced from PubChem (CID 58404201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).