2-[3-(2,2-dimethyl-1-nitropropyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H26BNO4 — CID 163198816

IUPAC2-[3-(2,2-dimethyl-1-nitropropyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)C(c1cccc(B2OC(C)(C)C(C)(C)O2)c1)[N+](=O)[O-]
InChIInChI=1S/C17H26BNO4/c1-15(2,3)14(19(20)21)12-9-8-10-13(11-12)18-22-16(4,5)17(6,7)23-18/h8-11,14H,1-7H3
InChIKeyZZCZFBLEYROAKD-UHFFFAOYSA-N
MW319.21 g/mol
LogP3.35
Rot. Bonds3

About 2-[3-(2,2-dimethyl-1-nitropropyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(2,2-dimethyl-1-nitropropyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 163198816) has the molecular formula C17H26BNO4 and a molecular weight of 319.21 g/mol. Its IUPAC name is 2-[3-(2,2-dimethyl-1-nitropropyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(2,2-dimethyl-1-nitropropyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID163198816
Molecular FormulaC17H26BNO4
Molecular Weight319.21 g/mol
Exact Mass319.20
IUPAC Name2-[3-(2,2-dimethyl-1-nitropropyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)C(c1cccc(B2OC(C)(C)C(C)(C)O2)c1)[N+](=O)[O-]
InChIInChI=1S/C17H26BNO4/c1-15(2,3)14(19(20)21)12-9-8-10-13(11-12)18-22-16(4,5)17(6,7)23-18/h8-11,14H,1-7H3
InChIKeyZZCZFBLEYROAKD-UHFFFAOYSA-N
XLogP3.35
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-(1-methoxyethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90027429
4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol
CID 171882295
3-(methylamino)-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propane-1,2-diol
CID 171858976
(S)-phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 99773699
(1R)-N-ethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
CID 164536372
(2S)-2-amino-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetic acid
CID 99774987
tert-butyl N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 67493007
1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
CID 69316253
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
imino-methyl-oxo-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-λ6-sulfane
CID 170907119
5-O-tert-butyl 1-O-ethyl (3R)-3-(3-bromophenyl)pentanedioate;5-O-tert-butyl 1-O-ethyl (3R)-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentanedioate
CID 158602733
1-(4-nitrophenyl)-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanimine
CID 10915147

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethyl-1-nitropropyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(2,2-dimethyl-1-nitropropyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 163198816) is 2-[3-(2,2-dimethyl-1-nitropropyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(2,2-dimethyl-1-nitropropyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(2,2-dimethyl-1-nitropropyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)C(c1cccc(B2OC(C)(C)C(C)(C)O2)c1)[N+](=O)[O-].
What is the InChIKey of 2-[3-(2,2-dimethyl-1-nitropropyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ZZCZFBLEYROAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO4/c1-15(2,3)14(19(20)21)12-9-8-10-13(11-12)18-22-16(4,5)17(6,7)23-18/h8-11,14H,1-7H3.
What are the key properties of 2-[3-(2,2-dimethyl-1-nitropropyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(2,2-dimethyl-1-nitropropyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 319.21 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethyl-1-nitropropyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 163198816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).