[4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid

C10H16BN5O3 — CID 140732466

IUPAC[4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN(c2cnc(N)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C10H16BN5O3/c1-11(17)15-4-2-14(3-5-15)8-6-9(16(18)19)10(12)13-7-8/h6-7,17H,2-5H2,1H3,(H2,12,13)
InChIKeySOFCGTRCJHNKPS-UHFFFAOYSA-N
MW265.08 g/mol
LogP-0.20
Rot. Bonds3

About [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid

[4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid (PubChem CID 140732466) has the molecular formula C10H16BN5O3 and a molecular weight of 265.08 g/mol. Its IUPAC name is [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid
PubChem CID140732466
Molecular FormulaC10H16BN5O3
Molecular Weight265.08 g/mol
Exact Mass265.13
IUPAC Name[4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN(c2cnc(N)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C10H16BN5O3/c1-11(17)15-4-2-14(3-5-15)8-6-9(16(18)19)10(12)13-7-8/h6-7,17H,2-5H2,1H3,(H2,12,13)
InChIKeySOFCGTRCJHNKPS-UHFFFAOYSA-N
XLogP-0.20
TPSA108.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.08
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid
CID 20763912
methyl 6-amino-5-nitropyridine-3-carboxylate;2-methylpropane
CID 143984971
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
3-(4-methylpiperazin-1-yl)-5-nitroquinoline
CID 52937806
4-[(6-amino-5-nitro-3-pyridinyl)sulfonyl]piperazine-1-carbaldehyde
CID 94963747
5-(2-methylcyclopenten-1-yl)-3-nitropyridin-2-amine
CID 138978655
[3-[(5-amino-6-nitro-1,3-dioxoisoindol-2-yl)methyl]azetidin-1-yl]-methylborinic acid
CID 59762151
2-nitro-4-pyrrolidin-1-ylphenol
CID 57325180
1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine
CID 133400573
6-(4-methylpiperazin-1-yl)-5-nitropyridine-3-carboxylic acid
CID 80502820
(4-aminopiperidin-1-yl)-methylborinic acid;[4-(4-chloro-2-nitroanilino)piperidin-1-yl]-methylborinic acid
CID 160654676
methyl-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)borinic acid
CID 149140996

Frequently Asked Questions

What is the IUPAC name of [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid?
The IUPAC name of [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid (CID 140732466) is [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid?
The canonical SMILES for [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid is CB(O)N1CCN(c2cnc(N)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid?
The InChIKey is SOFCGTRCJHNKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BN5O3/c1-11(17)15-4-2-14(3-5-15)8-6-9(16(18)19)10(12)13-7-8/h6-7,17H,2-5H2,1H3,(H2,12,13).
What are the key properties of [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid?
[4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid has a molecular weight of 265.08 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-amino-5-nitro-3-pyridinyl)piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 140732466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).