methyl-[4-(6-methyl-5-nitro-3-pyridinyl)but-3-ynyl]borinic acid

C11H13BN2O3 — CID 58476550

IUPACmethyl-[4-(6-methyl-5-nitro-3-pyridinyl)but-3-ynyl]borinic acid
SMILESCB(O)CCC#Cc1cnc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13BN2O3/c1-9-11(14(16)17)7-10(8-13-9)5-3-4-6-12(2)15/h7-8,15H,4,6H2,1-2H3
InChIKeyLYERGKGZVGEHHJ-UHFFFAOYSA-N
MW232.05 g/mol
LogP1.65
Rot. Bonds3

About methyl-[4-(6-methyl-5-nitro-3-pyridinyl)but-3-ynyl]borinic acid

methyl-[4-(6-methyl-5-nitro-3-pyridinyl)but-3-ynyl]borinic acid (PubChem CID 58476550) has the molecular formula C11H13BN2O3 and a molecular weight of 232.05 g/mol. Its IUPAC name is methyl-[4-(6-methyl-5-nitro-3-pyridinyl)but-3-ynyl]borinic acid.

Molecular Properties

Compound Namemethyl-[4-(6-methyl-5-nitro-3-pyridinyl)but-3-ynyl]borinic acid
PubChem CID58476550
Molecular FormulaC11H13BN2O3
Molecular Weight232.05 g/mol
Exact Mass232.10
IUPAC Namemethyl-[4-(6-methyl-5-nitro-3-pyridinyl)but-3-ynyl]borinic acid
SMILESCB(O)CCC#Cc1cnc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13BN2O3/c1-9-11(14(16)17)7-10(8-13-9)5-3-4-6-12(2)15/h7-8,15H,4,6H2,1-2H3
InChIKeyLYERGKGZVGEHHJ-UHFFFAOYSA-N
XLogP1.65
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.05
LogP ≤ 51.65
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-ethynyl-2-methyl-3-nitropyridine
CID 58476611
5-(4-bromobut-1-ynyl)-2-chloro-3-nitropyridine
CID 170466432
2-methyl-5-(6-methyl-5-nitro-3-pyridinyl)-3-nitropyridine
CID 66524275
2,5-dimethyl-3-nitropyridine
CID 12626468
ethyl 4-(6-amino-5-nitro-3-pyridinyl)but-3-ynoate
CID 170471739
methyl 4-(6-cyano-5-nitro-3-pyridinyl)but-3-ynoate
CID 170470172
3-(6-methoxy-5-nitro-3-pyridinyl)prop-2-yne-1-thiol
CID 169487168
5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde
CID 170466979
benzyl N-[4-(6-chloro-5-nitro-3-pyridinyl)but-3-ynyl]carbamate
CID 170462887
5-(4-chlorobut-1-ynyl)-2-methyl-3-nitrobenzoic acid
CID 170468632
4-(4-chlorobut-1-ynyl)-2-methyl-6-nitroaniline
CID 170468327
4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid
CID 170483903

Frequently Asked Questions

What is the IUPAC name of methyl-[4-(6-methyl-5-nitro-3-pyridinyl)but-3-ynyl]borinic acid?
The IUPAC name of methyl-[4-(6-methyl-5-nitro-3-pyridinyl)but-3-ynyl]borinic acid (CID 58476550) is methyl-[4-(6-methyl-5-nitro-3-pyridinyl)but-3-ynyl]borinic acid.
What is the SMILES notation for methyl-[4-(6-methyl-5-nitro-3-pyridinyl)but-3-ynyl]borinic acid?
The canonical SMILES for methyl-[4-(6-methyl-5-nitro-3-pyridinyl)but-3-ynyl]borinic acid is CB(O)CCC#Cc1cnc(C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl-[4-(6-methyl-5-nitro-3-pyridinyl)but-3-ynyl]borinic acid?
The InChIKey is LYERGKGZVGEHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BN2O3/c1-9-11(14(16)17)7-10(8-13-9)5-3-4-6-12(2)15/h7-8,15H,4,6H2,1-2H3.
What are the key properties of methyl-[4-(6-methyl-5-nitro-3-pyridinyl)but-3-ynyl]borinic acid?
methyl-[4-(6-methyl-5-nitro-3-pyridinyl)but-3-ynyl]borinic acid has a molecular weight of 232.05 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-(6-methyl-5-nitro-3-pyridinyl)but-3-ynyl]borinic acid is sourced from PubChem (CID 58476550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).