[5-amino-5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid

C13H19BBrN5O2 — CID 170795397

IUPAC[5-amino-5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1Cc1ccc(Br)cc1
InChIInChI=1S/C13H19BBrN5O2/c15-11-6-4-10(5-7-11)9-20-13(17-18-19-20)12(16)3-1-2-8-14(21)22/h4-7,12,21-22H,1-3,8-9,16H2
InChIKeySZIJAJAUIXCIJO-UHFFFAOYSA-N
MW368.04 g/mol
LogP1.13
Rot. Bonds8

About [5-amino-5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid

[5-amino-5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid (PubChem CID 170795397) has the molecular formula C13H19BBrN5O2 and a molecular weight of 368.04 g/mol. Its IUPAC name is [5-amino-5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid.

Molecular Properties

Compound Name[5-amino-5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid
PubChem CID170795397
Molecular FormulaC13H19BBrN5O2
Molecular Weight368.04 g/mol
Exact Mass367.08
IUPAC Name[5-amino-5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid
SMILESNC(CCCCB(O)O)c1nnnn1Cc1ccc(Br)cc1
InChIInChI=1S/C13H19BBrN5O2/c15-11-6-4-10(5-7-11)9-20-13(17-18-19-20)12(16)3-1-2-8-14(21)22/h4-7,12,21-22H,1-3,8-9,16H2
InChIKeySZIJAJAUIXCIJO-UHFFFAOYSA-N
XLogP1.13
TPSA110.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.04
LogP ≤ 51.13
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 [5-amino-5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid?
The IUPAC name of [5-amino-5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid (CID 170795397) is [5-amino-5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid.
What is the SMILES notation for [5-amino-5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid?
The canonical SMILES for [5-amino-5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid is NC(CCCCB(O)O)c1nnnn1Cc1ccc(Br)cc1.
What is the InChIKey of [5-amino-5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid?
The InChIKey is SZIJAJAUIXCIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BBrN5O2/c15-11-6-4-10(5-7-11)9-20-13(17-18-19-20)12(16)3-1-2-8-14(21)22/h4-7,12,21-22H,1-3,8-9,16H2.
What are the key properties of [5-amino-5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid?
[5-amino-5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid has a molecular weight of 368.04 g/mol, XLogP of 1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]pentyl]boronic acid is sourced from PubChem (CID 170795397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).