2-bromo-1-[(2R,5R)-2-methyl-5-(2-methyltetrazol-5-yl)pyrrolidin-1-yl]ethanone

C9H14BrN5O — CID 58812297

IUPAC2-bromo-1-[(2R,5R)-2-methyl-5-(2-methyltetrazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESC[C@@H]1CC[C@H](c2nnn(C)n2)N1C(=O)CBr
InChIInChI=1S/C9H14BrN5O/c1-6-3-4-7(15(6)8(16)5-10)9-11-13-14(2)12-9/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKeyNVGZALVMCRIQIV-RNFRBKRXSA-N
MW288.15 g/mol
LogP0.66
Rot. Bonds2

About 2-bromo-1-[(2R,5R)-2-methyl-5-(2-methyltetrazol-5-yl)pyrrolidin-1-yl]ethanone

2-bromo-1-[(2R,5R)-2-methyl-5-(2-methyltetrazol-5-yl)pyrrolidin-1-yl]ethanone (PubChem CID 58812297) has the molecular formula C9H14BrN5O and a molecular weight of 288.15 g/mol. Its IUPAC name is 2-bromo-1-[(2R,5R)-2-methyl-5-(2-methyltetrazol-5-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[(2R,5R)-2-methyl-5-(2-methyltetrazol-5-yl)pyrrolidin-1-yl]ethanone
PubChem CID58812297
Molecular FormulaC9H14BrN5O
Molecular Weight288.15 g/mol
Exact Mass287.04
IUPAC Name2-bromo-1-[(2R,5R)-2-methyl-5-(2-methyltetrazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESC[C@@H]1CC[C@H](c2nnn(C)n2)N1C(=O)CBr
InChIInChI=1S/C9H14BrN5O/c1-6-3-4-7(15(6)8(16)5-10)9-11-13-14(2)12-9/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKeyNVGZALVMCRIQIV-RNFRBKRXSA-N
XLogP0.66
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(2R,5R)-2-methyl-5-(2-methyltetrazol-5-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-bromo-1-[(2R,5R)-2-methyl-5-(2-methyltetrazol-5-yl)pyrrolidin-1-yl]ethanone (CID 58812297) is 2-bromo-1-[(2R,5R)-2-methyl-5-(2-methyltetrazol-5-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[(2R,5R)-2-methyl-5-(2-methyltetrazol-5-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-bromo-1-[(2R,5R)-2-methyl-5-(2-methyltetrazol-5-yl)pyrrolidin-1-yl]ethanone is C[C@@H]1CC[C@H](c2nnn(C)n2)N1C(=O)CBr.
What is the InChIKey of 2-bromo-1-[(2R,5R)-2-methyl-5-(2-methyltetrazol-5-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is NVGZALVMCRIQIV-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H14BrN5O/c1-6-3-4-7(15(6)8(16)5-10)9-11-13-14(2)12-9/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1.
What are the key properties of 2-bromo-1-[(2R,5R)-2-methyl-5-(2-methyltetrazol-5-yl)pyrrolidin-1-yl]ethanone?
2-bromo-1-[(2R,5R)-2-methyl-5-(2-methyltetrazol-5-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 288.15 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(2R,5R)-2-methyl-5-(2-methyltetrazol-5-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 58812297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).