2-amino-4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-5-phenylfuran-3-carbonitrile

C16H14BN3O5 — CID 132540338

IUPAC2-amino-4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-5-phenylfuran-3-carbonitrile
SMILESCN1CC(=O)OB(c2c(-c3ccccc3)oc(N)c2C#N)OC(=O)C1
InChIInChI=1S/C16H14BN3O5/c1-20-8-12(21)24-17(25-13(22)9-20)14-11(7-18)16(19)23-15(14)10-5-3-2-4-6-10/h2-6H,8-9,19H2,1H3
InChIKeyKBUYOCNEZYFNJO-UHFFFAOYSA-N
MW339.12 g/mol
LogP0.13
Rot. Bonds2

About 2-amino-4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-5-phenylfuran-3-carbonitrile

2-amino-4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-5-phenylfuran-3-carbonitrile (PubChem CID 132540338) has the molecular formula C16H14BN3O5 and a molecular weight of 339.12 g/mol. Its IUPAC name is 2-amino-4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-5-phenylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-5-phenylfuran-3-carbonitrile
PubChem CID132540338
Molecular FormulaC16H14BN3O5
Molecular Weight339.12 g/mol
Exact Mass339.10
IUPAC Name2-amino-4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-5-phenylfuran-3-carbonitrile
SMILESCN1CC(=O)OB(c2c(-c3ccccc3)oc(N)c2C#N)OC(=O)C1
InChIInChI=1S/C16H14BN3O5/c1-20-8-12(21)24-17(25-13(22)9-20)14-11(7-18)16(19)23-15(14)10-5-3-2-4-6-10/h2-6H,8-9,19H2,1H3
InChIKeyKBUYOCNEZYFNJO-UHFFFAOYSA-N
XLogP0.13
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.12
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(2-oxo-1,3-dihydroindol-3-yl)-5-phenylfuran-3-carbonitrile
CID 13411080
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CID 58116952
5-amino-2-phenyl-4-thiophen-2-ylfuran-3-carbonitrile
CID 82045455
(3-cyano-2-oxo-6-phenylpyran-4-yl) thiocyanate;ethane
CID 142264635
2-amino-5-(3-aminophenyl)furan-3,4-dicarbonitrile
CID 91735906
2,4-diamino-6-[1-(4-oxo-2-phenylchromen-3-yl)ethylamino]pyrimidine-5-carbonitrile
CID 122542387
2-amino-4-methyl-5-(3-methylsulfonylphenyl)furan-3-carbonitrile
CID 11242857
6-amino-5-dimethoxyphosphoryl-2-(4-methylphenyl)-4-oxopyran-3-carbonitrile
CID 15322341
2-methyl-3-oxo-5-phenyl-1H-pyrazole-4-carbonitrile
CID 15145032
6-amino-2-(4-chlorophenyl)-5-dimethoxyphosphoryl-4-oxopyran-3-carbonitrile
CID 102093267
3-methyl-2,4-dioxo-6-phenyl-1H-pyrimidine-5-carbonitrile
CID 675286
N-(3-cyano-4,5-diphenylfuran-2-yl)methanesulfonamide
CID 108781743

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-5-phenylfuran-3-carbonitrile?
The IUPAC name of 2-amino-4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-5-phenylfuran-3-carbonitrile (CID 132540338) is 2-amino-4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-5-phenylfuran-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-5-phenylfuran-3-carbonitrile?
The canonical SMILES for 2-amino-4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-5-phenylfuran-3-carbonitrile is CN1CC(=O)OB(c2c(-c3ccccc3)oc(N)c2C#N)OC(=O)C1.
What is the InChIKey of 2-amino-4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-5-phenylfuran-3-carbonitrile?
The InChIKey is KBUYOCNEZYFNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BN3O5/c1-20-8-12(21)24-17(25-13(22)9-20)14-11(7-18)16(19)23-15(14)10-5-3-2-4-6-10/h2-6H,8-9,19H2,1H3.
What are the key properties of 2-amino-4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-5-phenylfuran-3-carbonitrile?
2-amino-4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-5-phenylfuran-3-carbonitrile has a molecular weight of 339.12 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(6-methyl-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl)-5-phenylfuran-3-carbonitrile is sourced from PubChem (CID 132540338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).