3-hydroxypropoxy-(4-nitrophenyl)borinate

C9H11BNO5- — CID 22217248

IUPAC3-hydroxypropoxy-(4-nitrophenyl)borinate
SMILESO=[N+]([O-])c1ccc(B([O-])OCCCO)cc1
InChIInChI=1S/C9H11BNO5/c12-6-1-7-16-10(13)8-2-4-9(5-3-8)11(14)15/h2-5,12H,1,6-7H2/q-1
InChIKeyWSEKOYGNSIYJJV-UHFFFAOYSA-N
MW224.00 g/mol
LogP-0.95
Rot. Bonds6

About 3-hydroxypropoxy-(4-nitrophenyl)borinate

3-hydroxypropoxy-(4-nitrophenyl)borinate (PubChem CID 22217248) has the molecular formula C9H11BNO5- and a molecular weight of 224.00 g/mol. Its IUPAC name is 3-hydroxypropoxy-(4-nitrophenyl)borinate.

Molecular Properties

Compound Name3-hydroxypropoxy-(4-nitrophenyl)borinate
PubChem CID22217248
Molecular FormulaC9H11BNO5-
Molecular Weight224.00 g/mol
Exact Mass224.07
IUPAC Name3-hydroxypropoxy-(4-nitrophenyl)borinate
SMILESO=[N+]([O-])c1ccc(B([O-])OCCCO)cc1
InChIInChI=1S/C9H11BNO5/c12-6-1-7-16-10(13)8-2-4-9(5-3-8)11(14)15/h2-5,12H,1,6-7H2/q-1
InChIKeyWSEKOYGNSIYJJV-UHFFFAOYSA-N
XLogP-0.95
TPSA95.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.00
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrophenyl)sulfanyloxyethanol
CID 71051820
3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]oxypropan-1-ol
CID 71855037
2-[2-[2-[2-[3-(4-nitrophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 22975886
3-[2-(3-hydroxypropoxy)-4,5-dinitrophenoxy]propan-1-ol
CID 19604125
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
CID 67057834
CID 67057834
5-(4-nitrophenyl)sulfonylpentan-1-ol
CID 54361734
2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 14691830
2-[2-[(4-nitrophenyl)methoxy]ethoxy]ethanol
CID 15221740
(4-nitrophenyl)methoxyboronic acid
CID 11116985

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropoxy-(4-nitrophenyl)borinate?
The IUPAC name of 3-hydroxypropoxy-(4-nitrophenyl)borinate (CID 22217248) is 3-hydroxypropoxy-(4-nitrophenyl)borinate.
What is the SMILES notation for 3-hydroxypropoxy-(4-nitrophenyl)borinate?
The canonical SMILES for 3-hydroxypropoxy-(4-nitrophenyl)borinate is O=[N+]([O-])c1ccc(B([O-])OCCCO)cc1.
What is the InChIKey of 3-hydroxypropoxy-(4-nitrophenyl)borinate?
The InChIKey is WSEKOYGNSIYJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BNO5/c12-6-1-7-16-10(13)8-2-4-9(5-3-8)11(14)15/h2-5,12H,1,6-7H2/q-1.
What are the key properties of 3-hydroxypropoxy-(4-nitrophenyl)borinate?
3-hydroxypropoxy-(4-nitrophenyl)borinate has a molecular weight of 224.00 g/mol, XLogP of -0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropoxy-(4-nitrophenyl)borinate is sourced from PubChem (CID 22217248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).