4-[[5-[(4-bromophenyl)methyl]tetrazol-1-yl]methyl]pyrrolidin-2-one

C13H14BrN5O — CID 126824317

IUPAC4-[[5-[(4-bromophenyl)methyl]tetrazol-1-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC(Cn2nnnc2Cc2ccc(Br)cc2)CN1
InChIInChI=1S/C13H14BrN5O/c14-11-3-1-9(2-4-11)5-12-16-17-18-19(12)8-10-6-13(20)15-7-10/h1-4,10H,5-8H2,(H,15,20)
InChIKeyNTUOJTCISCUSHD-UHFFFAOYSA-N
MW336.19 g/mol
LogP1.16
Rot. Bonds4

About 4-[[5-[(4-bromophenyl)methyl]tetrazol-1-yl]methyl]pyrrolidin-2-one

4-[[5-[(4-bromophenyl)methyl]tetrazol-1-yl]methyl]pyrrolidin-2-one (PubChem CID 126824317) has the molecular formula C13H14BrN5O and a molecular weight of 336.19 g/mol. Its IUPAC name is 4-[[5-[(4-bromophenyl)methyl]tetrazol-1-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[[5-[(4-bromophenyl)methyl]tetrazol-1-yl]methyl]pyrrolidin-2-one
PubChem CID126824317
Molecular FormulaC13H14BrN5O
Molecular Weight336.19 g/mol
Exact Mass335.04
IUPAC Name4-[[5-[(4-bromophenyl)methyl]tetrazol-1-yl]methyl]pyrrolidin-2-one
SMILESO=C1CC(Cn2nnnc2Cc2ccc(Br)cc2)CN1
InChIInChI=1S/C13H14BrN5O/c14-11-3-1-9(2-4-11)5-12-16-17-18-19(12)8-10-6-13(20)15-7-10/h1-4,10H,5-8H2,(H,15,20)
InChIKeyNTUOJTCISCUSHD-UHFFFAOYSA-N
XLogP1.16
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-bromophenyl)methyl]tetrazol-1-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-[[5-[(4-bromophenyl)methyl]tetrazol-1-yl]methyl]pyrrolidin-2-one (CID 126824317) is 4-[[5-[(4-bromophenyl)methyl]tetrazol-1-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[[5-[(4-bromophenyl)methyl]tetrazol-1-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-[[5-[(4-bromophenyl)methyl]tetrazol-1-yl]methyl]pyrrolidin-2-one is O=C1CC(Cn2nnnc2Cc2ccc(Br)cc2)CN1.
What is the InChIKey of 4-[[5-[(4-bromophenyl)methyl]tetrazol-1-yl]methyl]pyrrolidin-2-one?
The InChIKey is NTUOJTCISCUSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O/c14-11-3-1-9(2-4-11)5-12-16-17-18-19(12)8-10-6-13(20)15-7-10/h1-4,10H,5-8H2,(H,15,20).
What are the key properties of 4-[[5-[(4-bromophenyl)methyl]tetrazol-1-yl]methyl]pyrrolidin-2-one?
4-[[5-[(4-bromophenyl)methyl]tetrazol-1-yl]methyl]pyrrolidin-2-one has a molecular weight of 336.19 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-bromophenyl)methyl]tetrazol-1-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 126824317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).