1-(1-oxidopyrrolidin-1-ium-1-yl)benzotriazole

C10H12N4O — CID 175214754

IUPAC1-(1-oxidopyrrolidin-1-ium-1-yl)benzotriazole
SMILES[O-][N+]1(n2nnc3ccccc32)CCCC1
InChIInChI=1S/C10H12N4O/c15-14(7-3-4-8-14)13-10-6-2-1-5-9(10)11-12-13/h1-2,5-6H,3-4,7-8H2
InChIKeyBXUVUZJJOMUXQQ-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.16
Rot. Bonds1

About 1-(1-oxidopyrrolidin-1-ium-1-yl)benzotriazole

1-(1-oxidopyrrolidin-1-ium-1-yl)benzotriazole (PubChem CID 175214754) has the molecular formula C10H12N4O and a molecular weight of 204.23 g/mol. Its IUPAC name is 1-(1-oxidopyrrolidin-1-ium-1-yl)benzotriazole.

Molecular Properties

Compound Name1-(1-oxidopyrrolidin-1-ium-1-yl)benzotriazole
PubChem CID175214754
Molecular FormulaC10H12N4O
Molecular Weight204.23 g/mol
Exact Mass204.10
IUPAC Name1-(1-oxidopyrrolidin-1-ium-1-yl)benzotriazole
SMILES[O-][N+]1(n2nnc3ccccc32)CCCC1
InChIInChI=1S/C10H12N4O/c15-14(7-3-4-8-14)13-10-6-2-1-5-9(10)11-12-13/h1-2,5-6H,3-4,7-8H2
InChIKeyBXUVUZJJOMUXQQ-UHFFFAOYSA-N
XLogP1.16
TPSA53.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

azanium 1-oxidobenzotriazole
CID 23118068
1-(aziridin-1-yl)benzotriazole
CID 137470324
1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]benzotriazole iodide
CID 14642091
benzotriazol-1-yloxy(dipyrrolidin-1-yl)phosphane
CID 148781712
tris(benzotriazol-1-yl)borane
CID 101187740
CID 68739763
CID 68739763
argon;1-hydroxybenzotriazole
CID 87516361
copper;tetrakis(1-methylbenzotriazole);hydrate
CID 5259674
benzotriazol-1-yl(trimethyl)stannane
CID 165357783
1-[2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole
CID 3819704
1-(pyrrolidin-1-ylmethyl)benzotriazole;hydrochloride
CID 73012311
1-[(1S,2S)-2-(benzotriazol-1-yl)-1,2-di(piperidin-1-yl)ethyl]benzotriazole
CID 30741863

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxidopyrrolidin-1-ium-1-yl)benzotriazole?
The IUPAC name of 1-(1-oxidopyrrolidin-1-ium-1-yl)benzotriazole (CID 175214754) is 1-(1-oxidopyrrolidin-1-ium-1-yl)benzotriazole.
What is the SMILES notation for 1-(1-oxidopyrrolidin-1-ium-1-yl)benzotriazole?
The canonical SMILES for 1-(1-oxidopyrrolidin-1-ium-1-yl)benzotriazole is [O-][N+]1(n2nnc3ccccc32)CCCC1.
What is the InChIKey of 1-(1-oxidopyrrolidin-1-ium-1-yl)benzotriazole?
The InChIKey is BXUVUZJJOMUXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O/c15-14(7-3-4-8-14)13-10-6-2-1-5-9(10)11-12-13/h1-2,5-6H,3-4,7-8H2.
What are the key properties of 1-(1-oxidopyrrolidin-1-ium-1-yl)benzotriazole?
1-(1-oxidopyrrolidin-1-ium-1-yl)benzotriazole has a molecular weight of 204.23 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxidopyrrolidin-1-ium-1-yl)benzotriazole is sourced from PubChem (CID 175214754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).