2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid

C12H11BrClNO3 — CID 107997929

IUPAC2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C12H11BrClNO3/c13-9-4-8(1-2-10(9)14)12(18)15-5-7(6-15)3-11(16)17/h1-2,4,7H,3,5-6H2,(H,16,17)
InChIKeySQGOBGUVSYXORZ-UHFFFAOYSA-N
MW332.58 g/mol
LogP2.65
Rot. Bonds3

About 2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid

2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid (PubChem CID 107997929) has the molecular formula C12H11BrClNO3 and a molecular weight of 332.58 g/mol. Its IUPAC name is 2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid
PubChem CID107997929
Molecular FormulaC12H11BrClNO3
Molecular Weight332.58 g/mol
Exact Mass330.96
IUPAC Name2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2ccc(Cl)c(Br)c2)C1
InChIInChI=1S/C12H11BrClNO3/c13-9-4-8(1-2-10(9)14)12(18)15-5-7(6-15)3-11(16)17/h1-2,4,7H,3,5-6H2,(H,16,17)
InChIKeySQGOBGUVSYXORZ-UHFFFAOYSA-N
XLogP2.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.58
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-bromo-4-chlorophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 107989730
2-[1-(4-chloro-3-methylsulfonylbenzoyl)azetidin-3-yl]acetic acid
CID 64603749
2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid
CID 64603115
(3-bromo-4-chlorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 113354405
2-[1-(4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64603311
2-[1-(4-hydroxybenzoyl)azetidin-3-yl]acetic acid
CID 64603735
(3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 107993546
(3-bromo-4-chlorophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103841992
azocan-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841525
2-[1-(5-bromothiophene-3-carbonyl)azetidin-3-yl]acetic acid
CID 64603552
(3-bromo-4-chlorophenyl)-(3-chloropiperidin-1-yl)methanone
CID 107993582
2-[1-(1-methyl-2-oxopyridine-4-carbonyl)azetidin-3-yl]acetic acid
CID 64605969

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid (CID 107997929) is 2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid is O=C(O)CC1CN(C(=O)c2ccc(Cl)c(Br)c2)C1.
What is the InChIKey of 2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid?
The InChIKey is SQGOBGUVSYXORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO3/c13-9-4-8(1-2-10(9)14)12(18)15-5-7(6-15)3-11(16)17/h1-2,4,7H,3,5-6H2,(H,16,17).
What are the key properties of 2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid?
2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid has a molecular weight of 332.58 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 107997929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).