ethane;4,4,5-trimethyl-2-(2-methyl-3-nitrophenyl)-1,3,2-dioxaborolane

C14H22BNO4 — CID 143293164

IUPACethane;4,4,5-trimethyl-2-(2-methyl-3-nitrophenyl)-1,3,2-dioxaborolane
SMILESCC.Cc1c(B2OC(C)C(C)(C)O2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16BNO4.C2H6/c1-8-10(6-5-7-11(8)14(15)16)13-17-9(2)12(3,4)18-13;1-2/h5-7,9H,1-4H3;1-2H3
InChIKeyOVSMRBPCBMJGBA-UHFFFAOYSA-N
MW279.14 g/mol
LogP2.84
Rot. Bonds2

About ethane;4,4,5-trimethyl-2-(2-methyl-3-nitrophenyl)-1,3,2-dioxaborolane

ethane;4,4,5-trimethyl-2-(2-methyl-3-nitrophenyl)-1,3,2-dioxaborolane (PubChem CID 143293164) has the molecular formula C14H22BNO4 and a molecular weight of 279.14 g/mol. Its IUPAC name is ethane;4,4,5-trimethyl-2-(2-methyl-3-nitrophenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Nameethane;4,4,5-trimethyl-2-(2-methyl-3-nitrophenyl)-1,3,2-dioxaborolane
PubChem CID143293164
Molecular FormulaC14H22BNO4
Molecular Weight279.14 g/mol
Exact Mass279.16
IUPAC Nameethane;4,4,5-trimethyl-2-(2-methyl-3-nitrophenyl)-1,3,2-dioxaborolane
SMILESCC.Cc1c(B2OC(C)C(C)(C)O2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H16BNO4.C2H6/c1-8-10(6-5-7-11(8)14(15)16)13-17-9(2)12(3,4)18-13;1-2/h5-7,9H,1-4H3;1-2H3
InChIKeyOVSMRBPCBMJGBA-UHFFFAOYSA-N
XLogP2.84
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 52.84
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-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 58688030
2,2,5,5-tetramethyl-N-[(2-methyl-3-nitrophenyl)methyl]oxolan-3-amine
CID 104927068
1-chloro-2-methyl-3-nitrobenzene
CID 6740
methyl-(2-methyl-3-nitrophenyl)diazene
CID 59633814
(2-methyl-3-nitrophenyl)methanesulfonyl fluoride
CID 165461369
2,2-dimethyl-3-[(2-methyl-3-nitrophenyl)methylamino]cyclobutan-1-ol
CID 114629537
2,6-dimethyl-4-(2-methyl-3-nitrophenyl)sulfonylmorpholine
CID 42950856
3-bromo-2,2-dimethyl-7-nitro-3H-1-benzofuran
CID 22404724
2-(3-bromo-2-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169003526
2-methyl-1-methylsulfonyl-3-nitrobenzene
CID 11746002
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
N-(2,2-dimethylcyclopentyl)-2-methyl-3-nitroaniline
CID 79859590

Frequently Asked Questions

What is the IUPAC name of ethane;4,4,5-trimethyl-2-(2-methyl-3-nitrophenyl)-1,3,2-dioxaborolane?
The IUPAC name of ethane;4,4,5-trimethyl-2-(2-methyl-3-nitrophenyl)-1,3,2-dioxaborolane (CID 143293164) is ethane;4,4,5-trimethyl-2-(2-methyl-3-nitrophenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for ethane;4,4,5-trimethyl-2-(2-methyl-3-nitrophenyl)-1,3,2-dioxaborolane?
The canonical SMILES for ethane;4,4,5-trimethyl-2-(2-methyl-3-nitrophenyl)-1,3,2-dioxaborolane is CC.Cc1c(B2OC(C)C(C)(C)O2)cccc1[N+](=O)[O-].
What is the InChIKey of ethane;4,4,5-trimethyl-2-(2-methyl-3-nitrophenyl)-1,3,2-dioxaborolane?
The InChIKey is OVSMRBPCBMJGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO4.C2H6/c1-8-10(6-5-7-11(8)14(15)16)13-17-9(2)12(3,4)18-13;1-2/h5-7,9H,1-4H3;1-2H3.
What are the key properties of ethane;4,4,5-trimethyl-2-(2-methyl-3-nitrophenyl)-1,3,2-dioxaborolane?
ethane;4,4,5-trimethyl-2-(2-methyl-3-nitrophenyl)-1,3,2-dioxaborolane has a molecular weight of 279.14 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4,4,5-trimethyl-2-(2-methyl-3-nitrophenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 143293164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).