[6-amino-6-[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]hexyl]-methylborinic acid

C11H23BN6O2 — CID 155738268

IUPAC[6-amino-6-[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]hexyl]-methylborinic acid
SMILESCNC(=O)Cn1nnnc1C(N)CCCCCB(C)O
InChIInChI=1S/C11H23BN6O2/c1-12(20)7-5-3-4-6-9(13)11-15-16-17-18(11)8-10(19)14-2/h9,20H,3-8,13H2,1-2H3,(H,14,19)
InChIKeyIWISCOKGZWIWLQ-UHFFFAOYSA-N
MW282.16 g/mol
LogP-0.41
Rot. Bonds9

About [6-amino-6-[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]hexyl]-methylborinic acid

[6-amino-6-[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]hexyl]-methylborinic acid (PubChem CID 155738268) has the molecular formula C11H23BN6O2 and a molecular weight of 282.16 g/mol. Its IUPAC name is [6-amino-6-[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]hexyl]-methylborinic acid.

Molecular Properties

Compound Name[6-amino-6-[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]hexyl]-methylborinic acid
PubChem CID155738268
Molecular FormulaC11H23BN6O2
Molecular Weight282.16 g/mol
Exact Mass282.20
IUPAC Name[6-amino-6-[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]hexyl]-methylborinic acid
SMILESCNC(=O)Cn1nnnc1C(N)CCCCCB(C)O
InChIInChI=1S/C11H23BN6O2/c1-12(20)7-5-3-4-6-9(13)11-15-16-17-18(11)8-10(19)14-2/h9,20H,3-8,13H2,1-2H3,(H,14,19)
InChIKeyIWISCOKGZWIWLQ-UHFFFAOYSA-N
XLogP-0.41
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-amino-6-[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]hexyl]-methylborinic acid?
The IUPAC name of [6-amino-6-[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]hexyl]-methylborinic acid (CID 155738268) is [6-amino-6-[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]hexyl]-methylborinic acid.
What is the SMILES notation for [6-amino-6-[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]hexyl]-methylborinic acid?
The canonical SMILES for [6-amino-6-[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]hexyl]-methylborinic acid is CNC(=O)Cn1nnnc1C(N)CCCCCB(C)O.
What is the InChIKey of [6-amino-6-[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]hexyl]-methylborinic acid?
The InChIKey is IWISCOKGZWIWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23BN6O2/c1-12(20)7-5-3-4-6-9(13)11-15-16-17-18(11)8-10(19)14-2/h9,20H,3-8,13H2,1-2H3,(H,14,19).
What are the key properties of [6-amino-6-[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]hexyl]-methylborinic acid?
[6-amino-6-[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]hexyl]-methylborinic acid has a molecular weight of 282.16 g/mol, XLogP of -0.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-6-[1-[2-(methylamino)-2-oxoethyl]tetrazol-5-yl]hexyl]-methylborinic acid is sourced from PubChem (CID 155738268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).