2-[1-(3,5-dichloro-2-iodobenzoyl)azetidin-3-yl]acetic acid

C12H10Cl2INO3 — CID 64604803

IUPAC2-[1-(3,5-dichloro-2-iodobenzoyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2cc(Cl)cc(Cl)c2I)C1
InChIInChI=1S/C12H10Cl2INO3/c13-7-2-8(11(15)9(14)3-7)12(19)16-4-6(5-16)1-10(17)18/h2-3,6H,1,4-5H2,(H,17,18)
InChIKeyWKRPKFNKAXCONM-UHFFFAOYSA-N
MW414.03 g/mol
LogP3.14
Rot. Bonds3

About 2-[1-(3,5-dichloro-2-iodobenzoyl)azetidin-3-yl]acetic acid

2-[1-(3,5-dichloro-2-iodobenzoyl)azetidin-3-yl]acetic acid (PubChem CID 64604803) has the molecular formula C12H10Cl2INO3 and a molecular weight of 414.03 g/mol. Its IUPAC name is 2-[1-(3,5-dichloro-2-iodobenzoyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,5-dichloro-2-iodobenzoyl)azetidin-3-yl]acetic acid
PubChem CID64604803
Molecular FormulaC12H10Cl2INO3
Molecular Weight414.03 g/mol
Exact Mass412.91
IUPAC Name2-[1-(3,5-dichloro-2-iodobenzoyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)c2cc(Cl)cc(Cl)c2I)C1
InChIInChI=1S/C12H10Cl2INO3/c13-7-2-8(11(15)9(14)3-7)12(19)16-4-6(5-16)1-10(17)18/h2-3,6H,1,4-5H2,(H,17,18)
InChIKeyWKRPKFNKAXCONM-UHFFFAOYSA-N
XLogP3.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.03
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-chloro-4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 106860599
2-[1-(2-iodobenzoyl)azetidin-3-yl]acetic acid
CID 64603312
(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43391607
2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid
CID 64603115
(3,5-dichloro-2-iodophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627419
2-[1-(5-bromo-2-chloropyridine-3-carbonyl)azetidin-3-yl]acetic acid
CID 114036802
2-[1-(4-chloropyridine-2-carbonyl)azetidin-3-yl]acetic acid
CID 64603963
2-[1-(2,4-dichlorobenzoyl)piperidin-4-yl]acetic acid
CID 78980399
2-[1-(3-bromo-4-chlorobenzoyl)azetidin-3-yl]acetic acid
CID 107997929
methyl (3S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-3-carboxylate
CID 78919362
(3,5-dichloro-2-iodophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308214
2-[1-(2-hydroxy-4-methylbenzoyl)azetidin-3-yl]acetic acid
CID 64602979

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,5-dichloro-2-iodobenzoyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3,5-dichloro-2-iodobenzoyl)azetidin-3-yl]acetic acid (CID 64604803) is 2-[1-(3,5-dichloro-2-iodobenzoyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,5-dichloro-2-iodobenzoyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3,5-dichloro-2-iodobenzoyl)azetidin-3-yl]acetic acid is O=C(O)CC1CN(C(=O)c2cc(Cl)cc(Cl)c2I)C1.
What is the InChIKey of 2-[1-(3,5-dichloro-2-iodobenzoyl)azetidin-3-yl]acetic acid?
The InChIKey is WKRPKFNKAXCONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2INO3/c13-7-2-8(11(15)9(14)3-7)12(19)16-4-6(5-16)1-10(17)18/h2-3,6H,1,4-5H2,(H,17,18).
What are the key properties of 2-[1-(3,5-dichloro-2-iodobenzoyl)azetidin-3-yl]acetic acid?
2-[1-(3,5-dichloro-2-iodobenzoyl)azetidin-3-yl]acetic acid has a molecular weight of 414.03 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,5-dichloro-2-iodobenzoyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64604803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).