2-[1-butyl-4-(2-cyanoethyl)tetrazol-4-ium-5-yl]acetic acid bromide

C10H16BrN5O2 — CID 24799025

IUPAC2-[1-butyl-4-(2-cyanoethyl)tetrazol-4-ium-5-yl]acetic acid bromide
SMILESCCCCn1nn[n+](CCC#N)c1CC(=O)O.[Br-]
InChIInChI=1S/C10H15N5O2.BrH/c1-2-3-6-14-9(8-10(16)17)15(13-12-14)7-4-5-11;/h2-4,6-8H2,1H3;1H
InChIKeyXAYJWVSNTXWFBM-UHFFFAOYSA-N
MW318.18 g/mol
LogP-3.09
Rot. Bonds7

About 2-[1-butyl-4-(2-cyanoethyl)tetrazol-4-ium-5-yl]acetic acid bromide

2-[1-butyl-4-(2-cyanoethyl)tetrazol-4-ium-5-yl]acetic acid bromide (PubChem CID 24799025) has the molecular formula C10H16BrN5O2 and a molecular weight of 318.18 g/mol. Its IUPAC name is 2-[1-butyl-4-(2-cyanoethyl)tetrazol-4-ium-5-yl]acetic acid bromide.

Molecular Properties

Compound Name2-[1-butyl-4-(2-cyanoethyl)tetrazol-4-ium-5-yl]acetic acid bromide
PubChem CID24799025
Molecular FormulaC10H16BrN5O2
Molecular Weight318.18 g/mol
Exact Mass317.05
IUPAC Name2-[1-butyl-4-(2-cyanoethyl)tetrazol-4-ium-5-yl]acetic acid bromide
SMILESCCCCn1nn[n+](CCC#N)c1CC(=O)O.[Br-]
InChIInChI=1S/C10H15N5O2.BrH/c1-2-3-6-14-9(8-10(16)17)15(13-12-14)7-4-5-11;/h2-4,6-8H2,1H3;1H
InChIKeyXAYJWVSNTXWFBM-UHFFFAOYSA-N
XLogP-3.09
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 5-3.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid
CID 66046283
2-[1-(2-Fluoropropyl)tetrazol-5-yl]acetic acid
CID 84661281
2-[1-(3-Fluoropropyl)tetrazol-5-yl]acetic acid
CID 84661284
2-[1-(2-Fluoro-2-methylpropyl)tetrazol-5-yl]acetic acid
CID 84670491
2-[1-(2-Fluoro-2-methylpropyl)tetrazol-5-yl]propanoic acid
CID 84681641
2-[1-(3-Fluoro-3-methylbutyl)tetrazol-5-yl]acetic acid
CID 84681642
2-[1-(3,3-Difluorobutyl)tetrazol-5-yl]acetic acid
CID 84685322
2-[1-(3,3-Difluorobutyl)tetrazol-5-yl]propanoic acid
CID 84697388
2,2-Dimethyl-3-[5-(3,3,3-trifluoropropyl)tetrazol-1-yl]propanoic acid
CID 113308411
2-(1-Ethyltetrazol-5-yl)-2-fluoroacetic acid
CID 115014242
3-(5-methyl-1H-tetrazol-1-yl)propanoic acid
CID 3159645
2-(1-Ethyltetrazol-5-yl)acetic acid
CID 12914291

Frequently Asked Questions

What is the IUPAC name of 2-[1-butyl-4-(2-cyanoethyl)tetrazol-4-ium-5-yl]acetic acid bromide?
The IUPAC name of 2-[1-butyl-4-(2-cyanoethyl)tetrazol-4-ium-5-yl]acetic acid bromide (CID 24799025) is 2-[1-butyl-4-(2-cyanoethyl)tetrazol-4-ium-5-yl]acetic acid bromide.
What is the SMILES notation for 2-[1-butyl-4-(2-cyanoethyl)tetrazol-4-ium-5-yl]acetic acid bromide?
The canonical SMILES for 2-[1-butyl-4-(2-cyanoethyl)tetrazol-4-ium-5-yl]acetic acid bromide is CCCCn1nn[n+](CCC#N)c1CC(=O)O.[Br-].
What is the InChIKey of 2-[1-butyl-4-(2-cyanoethyl)tetrazol-4-ium-5-yl]acetic acid bromide?
The InChIKey is XAYJWVSNTXWFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O2.BrH/c1-2-3-6-14-9(8-10(16)17)15(13-12-14)7-4-5-11;/h2-4,6-8H2,1H3;1H.
What are the key properties of 2-[1-butyl-4-(2-cyanoethyl)tetrazol-4-ium-5-yl]acetic acid bromide?
2-[1-butyl-4-(2-cyanoethyl)tetrazol-4-ium-5-yl]acetic acid bromide has a molecular weight of 318.18 g/mol, XLogP of -3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butyl-4-(2-cyanoethyl)tetrazol-4-ium-5-yl]acetic acid bromide is sourced from PubChem (CID 24799025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).