2-(furan-2-yl)-3-methoxy-1,3,2-benzoxazaborinin-4-one

C12H10BNO4 — CID 170652441

IUPAC2-(furan-2-yl)-3-methoxy-1,3,2-benzoxazaborinin-4-one
SMILESCON1B(c2ccco2)Oc2ccccc2C1=O
InChIInChI=1S/C12H10BNO4/c1-16-14-12(15)9-5-2-3-6-10(9)18-13(14)11-7-4-8-17-11/h2-8H,1H3
InChIKeyAZJPNRYXWAMLCZ-UHFFFAOYSA-N
MW243.03 g/mol
LogP1.07
Rot. Bonds2

About 2-(furan-2-yl)-3-methoxy-1,3,2-benzoxazaborinin-4-one

2-(furan-2-yl)-3-methoxy-1,3,2-benzoxazaborinin-4-one (PubChem CID 170652441) has the molecular formula C12H10BNO4 and a molecular weight of 243.03 g/mol. Its IUPAC name is 2-(furan-2-yl)-3-methoxy-1,3,2-benzoxazaborinin-4-one.

Molecular Properties

Compound Name2-(furan-2-yl)-3-methoxy-1,3,2-benzoxazaborinin-4-one
PubChem CID170652441
Molecular FormulaC12H10BNO4
Molecular Weight243.03 g/mol
Exact Mass243.07
IUPAC Name2-(furan-2-yl)-3-methoxy-1,3,2-benzoxazaborinin-4-one
SMILESCON1B(c2ccco2)Oc2ccccc2C1=O
InChIInChI=1S/C12H10BNO4/c1-16-14-12(15)9-5-2-3-6-10(9)18-13(14)11-7-4-8-17-11/h2-8H,1H3
InChIKeyAZJPNRYXWAMLCZ-UHFFFAOYSA-N
XLogP1.07
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.03
LogP ≤ 51.07
H-Bond Donors ≤ 50
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-(furan-2-yl)-3-methoxy-1,3,2-benzoxazaborinin-4-one?
The IUPAC name of 2-(furan-2-yl)-3-methoxy-1,3,2-benzoxazaborinin-4-one (CID 170652441) is 2-(furan-2-yl)-3-methoxy-1,3,2-benzoxazaborinin-4-one.
What is the SMILES notation for 2-(furan-2-yl)-3-methoxy-1,3,2-benzoxazaborinin-4-one?
The canonical SMILES for 2-(furan-2-yl)-3-methoxy-1,3,2-benzoxazaborinin-4-one is CON1B(c2ccco2)Oc2ccccc2C1=O.
What is the InChIKey of 2-(furan-2-yl)-3-methoxy-1,3,2-benzoxazaborinin-4-one?
The InChIKey is AZJPNRYXWAMLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BNO4/c1-16-14-12(15)9-5-2-3-6-10(9)18-13(14)11-7-4-8-17-11/h2-8H,1H3.
What are the key properties of 2-(furan-2-yl)-3-methoxy-1,3,2-benzoxazaborinin-4-one?
2-(furan-2-yl)-3-methoxy-1,3,2-benzoxazaborinin-4-one has a molecular weight of 243.03 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-3-methoxy-1,3,2-benzoxazaborinin-4-one is sourced from PubChem (CID 170652441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).