4-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-chloro-3-fluorobenzoic acid

C12H9Br2ClFNO3 — CID 168505284

IUPAC4-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-chloro-3-fluorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(Br)c(F)c1N1CC(CBr)CC1=O
InChIInChI=1S/C12H9Br2ClFNO3/c13-3-5-1-8(18)17(4-5)11-6(12(19)20)2-7(15)9(14)10(11)16/h2,5H,1,3-4H2,(H,19,20)
InChIKeyBTMXIZDVYIMGCV-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.69
Rot. Bonds3

About 4-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-chloro-3-fluorobenzoic acid

4-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-chloro-3-fluorobenzoic acid (PubChem CID 168505284) has the molecular formula C12H9Br2ClFNO3 and a molecular weight of 429.47 g/mol. Its IUPAC name is 4-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-chloro-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-chloro-3-fluorobenzoic acid
PubChem CID168505284
Molecular FormulaC12H9Br2ClFNO3
Molecular Weight429.47 g/mol
Exact Mass426.86
IUPAC Name4-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-chloro-3-fluorobenzoic acid
SMILESO=C(O)c1cc(Cl)c(Br)c(F)c1N1CC(CBr)CC1=O
InChIInChI=1S/C12H9Br2ClFNO3/c13-3-5-1-8(18)17(4-5)11-6(12(19)20)2-7(15)9(14)10(11)16/h2,5H,1,3-4H2,(H,19,20)
InChIKeyBTMXIZDVYIMGCV-UHFFFAOYSA-N
XLogP3.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168505634
5-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 168505824
4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
CID 168505640
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-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2,3-dimethylbenzoic acid
CID 168504322
1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505656
1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506053
3-chloro-5-fluoro-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168709647
3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168506006
3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508534
4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N-methylbenzamide
CID 168503973

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-chloro-3-fluorobenzoic acid?
The IUPAC name of 4-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-chloro-3-fluorobenzoic acid (CID 168505284) is 4-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-chloro-3-fluorobenzoic acid.
What is the SMILES notation for 4-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-chloro-3-fluorobenzoic acid?
The canonical SMILES for 4-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-chloro-3-fluorobenzoic acid is O=C(O)c1cc(Cl)c(Br)c(F)c1N1CC(CBr)CC1=O.
What is the InChIKey of 4-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-chloro-3-fluorobenzoic acid?
The InChIKey is BTMXIZDVYIMGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2ClFNO3/c13-3-5-1-8(18)17(4-5)11-6(12(19)20)2-7(15)9(14)10(11)16/h2,5H,1,3-4H2,(H,19,20).
What are the key properties of 4-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-chloro-3-fluorobenzoic acid?
4-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-chloro-3-fluorobenzoic acid has a molecular weight of 429.47 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-chloro-3-fluorobenzoic acid is sourced from PubChem (CID 168505284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).