1-(3-nitrophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol

C15H22BNO5 — CID 122229243

IUPAC1-(3-nitrophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol
SMILESCC(B1OC(C)(C)C(C)(C)O1)C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H22BNO5/c1-10(16-21-14(2,3)15(4,5)22-16)13(18)11-7-6-8-12(9-11)17(19)20/h6-10,13,18H,1-5H3
InChIKeyGXUGVZSYPCUPBM-UHFFFAOYSA-N
MW307.16 g/mol
LogP3.11
Rot. Bonds4

About 1-(3-nitrophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol

1-(3-nitrophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol (PubChem CID 122229243) has the molecular formula C15H22BNO5 and a molecular weight of 307.16 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol
PubChem CID122229243
Molecular FormulaC15H22BNO5
Molecular Weight307.16 g/mol
Exact Mass307.16
IUPAC Name1-(3-nitrophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol
SMILESCC(B1OC(C)(C)C(C)(C)O1)C(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H22BNO5/c1-10(16-21-14(2,3)15(4,5)22-16)13(18)11-7-6-8-12(9-11)17(19)20/h6-10,13,18H,1-5H3
InChIKeyGXUGVZSYPCUPBM-UHFFFAOYSA-N
XLogP3.11
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.16
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1R,2S)-2-methyl-1-(3-nitrophenyl)propane-1,3-diol
CID 46854012
4-methyl-3-(3-nitrophenyl)pentan-2-ol
CID 56637223
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
3-(methylamino)-1-(3-nitrophenyl)propane-1,2-diol
CID 171858052
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
S-[2,3-dihydroxy-3-(3-nitrophenyl)propyl] ethanethioate
CID 170822033
N-[3,4-dihydroxy-4-(3-nitrophenyl)butyl]acetamide
CID 171883148
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol?
The IUPAC name of 1-(3-nitrophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol (CID 122229243) is 1-(3-nitrophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol.
What is the SMILES notation for 1-(3-nitrophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol?
The canonical SMILES for 1-(3-nitrophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol is CC(B1OC(C)(C)C(C)(C)O1)C(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol?
The InChIKey is GXUGVZSYPCUPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BNO5/c1-10(16-21-14(2,3)15(4,5)22-16)13(18)11-7-6-8-12(9-11)17(19)20/h6-10,13,18H,1-5H3.
What are the key properties of 1-(3-nitrophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol?
1-(3-nitrophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol has a molecular weight of 307.16 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-ol is sourced from PubChem (CID 122229243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).