[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;7-[[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxazin-3-one

C38H41B2N3O12 — CID 158130403

IUPAC[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;7-[[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxazin-3-one
SMILESCC1(C)OB(c2ccc(CO)cc2[N+](=O)[O-])OC1(C)C.CC1(C)OB(c2ccc(COc3ccc4nc5ccc(=O)cc-5oc4c3)cc2[N+](=O)[O-])OC1(C)C
InChIInChI=1S/C25H23BN2O7.C13H18BNO5/c1-24(2)25(3,4)35-26(34-24)18-8-5-15(11-21(18)28(30)31)14-32-17-7-10-20-23(13-17)33-22-12-16(29)6-9-19(22)27-20;1-12(2)13(3,4)20-14(19-12)10-6-5-9(8-16)7-11(10)15(17)18/h5-13H,14H2,1-4H3;5-7,16H,8H2,1-4H3
InChIKeyFSRYLTUYKWJCAZ-UHFFFAOYSA-N
MW753.38 g/mol
LogP5.47
Rot. Bonds8

About [3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;7-[[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxazin-3-one

[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;7-[[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxazin-3-one (PubChem CID 158130403) has the molecular formula C38H41B2N3O12 and a molecular weight of 753.38 g/mol. Its IUPAC name is [3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;7-[[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxazin-3-one.

Molecular Properties

Compound Name[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;7-[[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxazin-3-one
PubChem CID158130403
Molecular FormulaC38H41B2N3O12
Molecular Weight753.38 g/mol
Exact Mass753.29
IUPAC Name[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;7-[[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxazin-3-one
SMILESCC1(C)OB(c2ccc(CO)cc2[N+](=O)[O-])OC1(C)C.CC1(C)OB(c2ccc(COc3ccc4nc5ccc(=O)cc-5oc4c3)cc2[N+](=O)[O-])OC1(C)C
InChIInChI=1S/C25H23BN2O7.C13H18BNO5/c1-24(2)25(3,4)35-26(34-24)18-8-5-15(11-21(18)28(30)31)14-32-17-7-10-20-23(13-17)33-22-12-16(29)6-9-19(22)27-20;1-12(2)13(3,4)20-14(19-12)10-6-5-9(8-16)7-11(10)15(17)18/h5-13H,14H2,1-4H3;5-7,16H,8H2,1-4H3
InChIKeyFSRYLTUYKWJCAZ-UHFFFAOYSA-N
XLogP5.47
TPSA195.76 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.38
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;7-[[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxazin-3-one?
The IUPAC name of [3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;7-[[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxazin-3-one (CID 158130403) is [3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;7-[[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxazin-3-one.
What is the SMILES notation for [3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;7-[[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxazin-3-one?
The canonical SMILES for [3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;7-[[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxazin-3-one is CC1(C)OB(c2ccc(CO)cc2[N+](=O)[O-])OC1(C)C.CC1(C)OB(c2ccc(COc3ccc4nc5ccc(=O)cc-5oc4c3)cc2[N+](=O)[O-])OC1(C)C.
What is the InChIKey of [3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;7-[[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxazin-3-one?
The InChIKey is FSRYLTUYKWJCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BN2O7.C13H18BNO5/c1-24(2)25(3,4)35-26(34-24)18-8-5-15(11-21(18)28(30)31)14-32-17-7-10-20-23(13-17)33-22-12-16(29)6-9-19(22)27-20;1-12(2)13(3,4)20-14(19-12)10-6-5-9(8-16)7-11(10)15(17)18/h5-13H,14H2,1-4H3;5-7,16H,8H2,1-4H3.
What are the key properties of [3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;7-[[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxazin-3-one?
[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;7-[[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxazin-3-one has a molecular weight of 753.38 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol;7-[[3-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenoxazin-3-one is sourced from PubChem (CID 158130403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).