4-(bromomethyl)-1-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one

C12H11BrClN5O — CID 168505415

IUPAC4-(bromomethyl)-1-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1cc(Cl)ccc1-c1nn[nH]n1
InChIInChI=1S/C12H11BrClN5O/c13-5-7-3-11(20)19(6-7)10-4-8(14)1-2-9(10)12-15-17-18-16-12/h1-2,4,7H,3,5-6H2,(H,15,16,17,18)
InChIKeyRZGAHDOAOPHECV-UHFFFAOYSA-N
MW356.61 g/mol
LogP2.27
Rot. Bonds3

About 4-(bromomethyl)-1-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one

4-(bromomethyl)-1-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one (PubChem CID 168505415) has the molecular formula C12H11BrClN5O and a molecular weight of 356.61 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one
PubChem CID168505415
Molecular FormulaC12H11BrClN5O
Molecular Weight356.61 g/mol
Exact Mass354.98
IUPAC Name4-(bromomethyl)-1-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1cc(Cl)ccc1-c1nn[nH]n1
InChIInChI=1S/C12H11BrClN5O/c13-5-7-3-11(20)19(6-7)10-4-8(14)1-2-9(10)12-15-17-18-16-12/h1-2,4,7H,3,5-6H2,(H,15,16,17,18)
InChIKeyRZGAHDOAOPHECV-UHFFFAOYSA-N
XLogP2.27
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.61
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]-5-oxopyrrolidine-3-sulfonamide
CID 168718656
1-(2-amino-3,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506024
1-(4-bromo-2-chlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505646
1-(4-bromo-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505260
4-(bromomethyl)-1-(6-chloro-3-pyridinyl)pyrrolidin-2-one
CID 168505603
1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505547
1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505396
4-(bromomethyl)-1-(5-methyl-1H-pyrazol-3-yl)pyrrolidin-2-one
CID 168504725
1-(2-amino-5-bromophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505649
[1-(5-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673985
[1-(2-bromo-5-chlorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676926
4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168505671

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one (CID 168505415) is 4-(bromomethyl)-1-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one is O=C1CC(CBr)CN1c1cc(Cl)ccc1-c1nn[nH]n1.
What is the InChIKey of 4-(bromomethyl)-1-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one?
The InChIKey is RZGAHDOAOPHECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClN5O/c13-5-7-3-11(20)19(6-7)10-4-8(14)1-2-9(10)12-15-17-18-16-12/h1-2,4,7H,3,5-6H2,(H,15,16,17,18).
What are the key properties of 4-(bromomethyl)-1-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one?
4-(bromomethyl)-1-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one has a molecular weight of 356.61 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[5-chloro-2-(2H-tetrazol-5-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168505415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).