2-[2-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol

C14H21BN2O5 — CID 138985927

IUPAC2-[2-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol
SMILESCC1(C)OB(c2cccc(NCCO)c2[N+](=O)[O-])OC1(C)C
InChIInChI=1S/C14H21BN2O5/c1-13(2)14(3,4)22-15(21-13)10-6-5-7-11(16-8-9-18)12(10)17(19)20/h5-7,16,18H,8-9H2,1-4H3
InChIKeyRIHADEWEIDYUOB-UHFFFAOYSA-N
MW308.14 g/mol
LogP1.30
Rot. Bonds5

About 2-[2-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol

2-[2-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol (PubChem CID 138985927) has the molecular formula C14H21BN2O5 and a molecular weight of 308.14 g/mol. Its IUPAC name is 2-[2-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol.

Molecular Properties

Compound Name2-[2-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol
PubChem CID138985927
Molecular FormulaC14H21BN2O5
Molecular Weight308.14 g/mol
Exact Mass308.15
IUPAC Name2-[2-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol
SMILESCC1(C)OB(c2cccc(NCCO)c2[N+](=O)[O-])OC1(C)C
InChIInChI=1S/C14H21BN2O5/c1-13(2)14(3,4)22-15(21-13)10-6-5-7-11(16-8-9-18)12(10)17(19)20/h5-7,16,18H,8-9H2,1-4H3
InChIKeyRIHADEWEIDYUOB-UHFFFAOYSA-N
XLogP1.30
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 51.30
H-Bond Donors ≤ 52
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

3-(2-hydroxyethylamino)-2-nitrophenol
CID 18984055
2-[3-(2-hydroxyethylamino)-2-nitroanilino]ethanol;2-nitrobenzene-1,3-diamine
CID 21278587
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
2-[2-[3-[2-(2-hydroxyethoxy)ethylamino]-2-nitroanilino]ethoxy]ethanol
CID 54067877
5-[3-(methylamino)-2-nitroanilino]pentan-1-ol
CID 107324203
2-[1-[[2-nitro-3-(propylamino)anilino]methyl]cyclopropyl]ethanol
CID 114759529
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol
CID 90304250
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
2-(2-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46738935
4-(2-nitro-3-propan-2-yloxyanilino)butan-1-ol
CID 106842771
2-[(5-nitroquinolin-6-yl)amino]ethanol
CID 43809978
1-(3-methyl-2-nitroanilino)pentan-3-ol
CID 102605253

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol?
The IUPAC name of 2-[2-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol (CID 138985927) is 2-[2-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol.
What is the SMILES notation for 2-[2-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol?
The canonical SMILES for 2-[2-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol is CC1(C)OB(c2cccc(NCCO)c2[N+](=O)[O-])OC1(C)C.
What is the InChIKey of 2-[2-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol?
The InChIKey is RIHADEWEIDYUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BN2O5/c1-13(2)14(3,4)22-15(21-13)10-6-5-7-11(16-8-9-18)12(10)17(19)20/h5-7,16,18H,8-9H2,1-4H3.
What are the key properties of 2-[2-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol?
2-[2-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol has a molecular weight of 308.14 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol is sourced from PubChem (CID 138985927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).