methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid

C10H15BN4O3 — CID 20763912

IUPACmethyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid
SMILESCB(O)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C10H15BN4O3/c1-11(16)14-7-5-13(6-8-14)10-9(15(17)18)3-2-4-12-10/h2-4,16H,5-8H2,1H3
InChIKeyCSGWJRFDVMEJMR-UHFFFAOYSA-N
MW250.07 g/mol
LogP0.22
Rot. Bonds3

About methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid

methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid (PubChem CID 20763912) has the molecular formula C10H15BN4O3 and a molecular weight of 250.07 g/mol. Its IUPAC name is methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid.

Molecular Properties

Compound Namemethyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid
PubChem CID20763912
Molecular FormulaC10H15BN4O3
Molecular Weight250.07 g/mol
Exact Mass250.12
IUPAC Namemethyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid
SMILESCB(O)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C10H15BN4O3/c1-11(16)14-7-5-13(6-8-14)10-9(15(17)18)3-2-4-12-10/h2-4,16H,5-8H2,1H3
InChIKeyCSGWJRFDVMEJMR-UHFFFAOYSA-N
XLogP0.22
TPSA82.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.07
LogP ≤ 50.22
H-Bond Donors ≤ 51
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'}

Analyze methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
CID 142827395
1-[4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 9112318
1-(2-methylpropyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 165448313
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one
CID 142827420
2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61260513
3-(3-nitro-2-pyridinyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 22003999
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
CID 20763897
1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 26447870
3-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanoic acid
CID 43522294
2-methyl-2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propanenitrile
CID 60677904
1-(bromomethylsulfonyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 83084840
N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]acetamide
CID 49430968

Frequently Asked Questions

What is the IUPAC name of methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid?
The IUPAC name of methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid (CID 20763912) is methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid.
What is the SMILES notation for methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid?
The canonical SMILES for methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid is CB(O)N1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid?
The InChIKey is CSGWJRFDVMEJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BN4O3/c1-11(16)14-7-5-13(6-8-14)10-9(15(17)18)3-2-4-12-10/h2-4,16H,5-8H2,1H3.
What are the key properties of methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid?
methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid has a molecular weight of 250.07 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid is sourced from PubChem (CID 20763912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).