(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)boronic acid

C9H12BNO3 — CID 167718558

IUPAC(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)boronic acid
SMILESCC1CNc2cc(B(O)O)ccc2O1
InChIInChI=1S/C9H12BNO3/c1-6-5-11-8-4-7(10(12)13)2-3-9(8)14-6/h2-4,6,11-13H,5H2,1H3
InChIKeyNJNUJIHQRJCCOB-UHFFFAOYSA-N
MW193.01 g/mol
LogP-0.44
Rot. Bonds1

About (2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)boronic acid

(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)boronic acid (PubChem CID 167718558) has the molecular formula C9H12BNO3 and a molecular weight of 193.01 g/mol. Its IUPAC name is (2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)boronic acid.

Molecular Properties

Compound Name(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)boronic acid
PubChem CID167718558
Molecular FormulaC9H12BNO3
Molecular Weight193.01 g/mol
Exact Mass193.09
IUPAC Name(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)boronic acid
SMILESCC1CNc2cc(B(O)O)ccc2O1
InChIInChI=1S/C9H12BNO3/c1-6-5-11-8-4-7(10(12)13)2-3-9(8)14-6/h2-4,6,11-13H,5H2,1H3
InChIKeyNJNUJIHQRJCCOB-UHFFFAOYSA-N
XLogP-0.44
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.01
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)boronic acid?
The IUPAC name of (2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)boronic acid (CID 167718558) is (2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)boronic acid.
What is the SMILES notation for (2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)boronic acid?
The canonical SMILES for (2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)boronic acid is CC1CNc2cc(B(O)O)ccc2O1.
What is the InChIKey of (2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)boronic acid?
The InChIKey is NJNUJIHQRJCCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO3/c1-6-5-11-8-4-7(10(12)13)2-3-9(8)14-6/h2-4,6,11-13H,5H2,1H3.
What are the key properties of (2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)boronic acid?
(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)boronic acid has a molecular weight of 193.01 g/mol, XLogP of -0.44, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)boronic acid is sourced from PubChem (CID 167718558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).