2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid

C11H10BrClN2O3 — CID 114036802

IUPAC2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2cc(Br)cnc2Cl)C1
InChIInChI=1S/C11H10BrClN2O3/c12-7-2-8(10(13)14-3-7)11(18)15-4-6(5-15)1-9(16)17/h2-3,6H,1,4-5H2,(H,16,17)
InChIKeyYJNOXEQRTRJUNI-UHFFFAOYSA-N
MW333.57 g/mol
LogP2.04
Rot. Bonds3

About 2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid

2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid (PubChem CID 114036802) has the molecular formula C11H10BrClN2O3 and a molecular weight of 333.57 g/mol. Its IUPAC name is 2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid
PubChem CID114036802
Molecular FormulaC11H10BrClN2O3
Molecular Weight333.57 g/mol
Exact Mass331.96
IUPAC Name2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2cc(Br)cnc2Cl)C1
InChIInChI=1S/C11H10BrClN2O3/c12-7-2-8(10(13)14-3-7)11(18)15-4-6(5-15)1-9(16)17/h2-3,6H,1,4-5H2,(H,16,17)
InChIKeyYJNOXEQRTRJUNI-UHFFFAOYSA-N
XLogP2.04
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.57
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(5-bromo-2-chloro-3-pyridinyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 112697918
(3S,4S)-1-(5-bromo-2-chloropyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085436
(5-bromo-2-chloro-3-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103855464
(5-bromo-2-chloro-3-pyridinyl)-(4-ethyl-3-methylpiperazin-1-yl)methanone
CID 55217552
[4-(5-bromo-2-chloropyridine-3-carbonyl)piperazin-1-yl]-cyclopropylmethanone
CID 62001197
2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 106860599
(5-bromo-2-chloro-3-pyridinyl)-(3-tert-butylpyrrolidin-1-yl)methanone
CID 113415056
(5-bromo-2-chloro-3-pyridinyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 78990925
2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid
CID 81111025
2-[1-(3,5-dichloro-2-iodobenzoyl)azetidin-3-yl]acetic acid
CID 64604803
2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid
CID 107997929
2-[1-(4-chloropyridine-2-carbonyl)azetidin-3-yl]acetic acid
CID 64603963

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid (CID 114036802) is 2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid is O=C(O)CC1CN(C(=O)c2cc(Br)cnc2Cl)C1.
What is the InChIKey of 2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid?
The InChIKey is YJNOXEQRTRJUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrClN2O3/c12-7-2-8(10(13)14-3-7)11(18)15-4-6(5-15)1-9(16)17/h2-3,6H,1,4-5H2,(H,16,17).
What are the key properties of 2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid?
2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid has a molecular weight of 333.57 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 114036802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).