6-methoxy-2,4-dimethyl-3,4-dihydro-1,3,2-benzoxazaborinine

C10H14BNO2 — CID 139692111

IUPAC6-methoxy-2,4-dimethyl-3,4-dihydro-1,3,2-benzoxazaborinine
SMILESCOc1ccc2c(c1)C(C)NB(C)O2
InChIInChI=1S/C10H14BNO2/c1-7-9-6-8(13-3)4-5-10(9)14-11(2)12-7/h4-7,12H,1-3H3
InChIKeyNJWYJXBTTAYHEB-UHFFFAOYSA-N
MW191.04 g/mol
LogP1.86
Rot. Bonds1

About 6-methoxy-2,4-dimethyl-3,4-dihydro-1,3,2-benzoxazaborinine

6-methoxy-2,4-dimethyl-3,4-dihydro-1,3,2-benzoxazaborinine (PubChem CID 139692111) has the molecular formula C10H14BNO2 and a molecular weight of 191.04 g/mol. Its IUPAC name is 6-methoxy-2,4-dimethyl-3,4-dihydro-1,3,2-benzoxazaborinine.

Molecular Properties

Compound Name6-methoxy-2,4-dimethyl-3,4-dihydro-1,3,2-benzoxazaborinine
PubChem CID139692111
Molecular FormulaC10H14BNO2
Molecular Weight191.04 g/mol
Exact Mass191.11
IUPAC Name6-methoxy-2,4-dimethyl-3,4-dihydro-1,3,2-benzoxazaborinine
SMILESCOc1ccc2c(c1)C(C)NB(C)O2
InChIInChI=1S/C10H14BNO2/c1-7-9-6-8(13-3)4-5-10(9)14-11(2)12-7/h4-7,12H,1-3H3
InChIKeyNJWYJXBTTAYHEB-UHFFFAOYSA-N
XLogP1.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.04
LogP ≤ 51.86
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

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CID 102492939
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N,5-dimethoxy-2-methyl-2,3-dihydro-1-benzofuran-3-amine
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6-methoxy-2-methyl-2-propan-2-yl-3,4-dihydrochromen-4-ol
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(3R)-1-hydroxy-6-methoxy-3-methyl-3H-2,1-benzoxaborole
CID 125426923
(2S,3S)-5-methoxy-2,3-dimethyl-2,3-dihydro-1H-indole
CID 71486083
3-methoxy-6-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-ol
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4-methoxy-2-(oxaziridin-3-yl)phenol
CID 174408639
[(2R,3S)-5-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]methanol
CID 101241547
2-[(3S)-5-methoxy-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 129361652

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,4-dimethyl-3,4-dihydro-1,3,2-benzoxazaborinine?
The IUPAC name of 6-methoxy-2,4-dimethyl-3,4-dihydro-1,3,2-benzoxazaborinine (CID 139692111) is 6-methoxy-2,4-dimethyl-3,4-dihydro-1,3,2-benzoxazaborinine.
What is the SMILES notation for 6-methoxy-2,4-dimethyl-3,4-dihydro-1,3,2-benzoxazaborinine?
The canonical SMILES for 6-methoxy-2,4-dimethyl-3,4-dihydro-1,3,2-benzoxazaborinine is COc1ccc2c(c1)C(C)NB(C)O2.
What is the InChIKey of 6-methoxy-2,4-dimethyl-3,4-dihydro-1,3,2-benzoxazaborinine?
The InChIKey is NJWYJXBTTAYHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BNO2/c1-7-9-6-8(13-3)4-5-10(9)14-11(2)12-7/h4-7,12H,1-3H3.
What are the key properties of 6-methoxy-2,4-dimethyl-3,4-dihydro-1,3,2-benzoxazaborinine?
6-methoxy-2,4-dimethyl-3,4-dihydro-1,3,2-benzoxazaborinine has a molecular weight of 191.04 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2,4-dimethyl-3,4-dihydro-1,3,2-benzoxazaborinine is sourced from PubChem (CID 139692111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).