ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

C16H22BNO6 — CID 129010534

IUPACethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22BNO6/c1-6-22-14(19)9-11-7-8-12(10-13(11)18(20)21)17-23-15(2,3)16(4,5)24-17/h7-8,10H,6,9H2,1-5H3
InChIKeyWEMVTQRPQILFOR-UHFFFAOYSA-N
MW335.17 g/mol
LogP2.00
Rot. Bonds5

About ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (PubChem CID 129010534) has the molecular formula C16H22BNO6 and a molecular weight of 335.17 g/mol. Its IUPAC name is ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
PubChem CID129010534
Molecular FormulaC16H22BNO6
Molecular Weight335.17 g/mol
Exact Mass335.15
IUPAC Nameethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H22BNO6/c1-6-22-14(19)9-11-7-8-12(10-13(11)18(20)21)17-23-15(2,3)16(4,5)24-17/h7-8,10H,6,9H2,1-5H3
InChIKeyWEMVTQRPQILFOR-UHFFFAOYSA-N
XLogP2.00
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
ethyl 2-(3-fluoro-2-methyl-4-nitrophenyl)acetate
CID 134633097
tert-butyl 2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 58508669
ethyl 5-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanoate
CID 140821330
2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 75486554
2-(3-bromo-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155664360
ethyl 2-(4,5-dibromo-2-nitrophenyl)acetate
CID 171006397
2-(3-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739531
[(2S)-4-ethoxy-4-oxobutan-2-yl] 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 172553120
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
ethyl 2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22032441
ethyl 3-(4-amino-2-nitrophenyl)propanoate
CID 89337654

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The IUPAC name of ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (CID 129010534) is ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is CCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
The InChIKey is WEMVTQRPQILFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO6/c1-6-22-14(19)9-11-7-8-12(10-13(11)18(20)21)17-23-15(2,3)16(4,5)24-17/h7-8,10H,6,9H2,1-5H3.
What are the key properties of ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?
ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate has a molecular weight of 335.17 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is sourced from PubChem (CID 129010534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).