2-iodo-3-(pyrrolidine-1-carbonyl)benzoic acid

C12H12INO3 — CID 169449836

IUPAC2-iodo-3-(pyrrolidine-1-carbonyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CCCC2)c1I
InChIInChI=1S/C12H12INO3/c13-10-8(4-3-5-9(10)12(16)17)11(15)14-6-1-2-7-14/h3-5H,1-2,6-7H2,(H,16,17)
InChIKeyVDAWVBLVZHISIV-UHFFFAOYSA-N
MW345.14 g/mol
LogP2.23
Rot. Bonds2

About 2-iodo-3-(pyrrolidine-1-carbonyl)benzoic acid

2-iodo-3-(pyrrolidine-1-carbonyl)benzoic acid (PubChem CID 169449836) has the molecular formula C12H12INO3 and a molecular weight of 345.14 g/mol. Its IUPAC name is 2-iodo-3-(pyrrolidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-iodo-3-(pyrrolidine-1-carbonyl)benzoic acid
PubChem CID169449836
Molecular FormulaC12H12INO3
Molecular Weight345.14 g/mol
Exact Mass344.99
IUPAC Name2-iodo-3-(pyrrolidine-1-carbonyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CCCC2)c1I
InChIInChI=1S/C12H12INO3/c13-10-8(4-3-5-9(10)12(16)17)11(15)14-6-1-2-7-14/h3-5H,1-2,6-7H2,(H,16,17)
InChIKeyVDAWVBLVZHISIV-UHFFFAOYSA-N
XLogP2.23
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.14
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-fluoro-2-iodophenyl)-pyrrolidin-1-ylmethanone
CID 155803238
ethyl 2-iodo-3-(pyrrolidine-1-carbonyl)benzoate
CID 169449719
2-iodobenzene-1,3-dicarboxylic acid;dihydrochloride
CID 174964357
8-(pyrrolidine-1-carbonyl)naphthalene-1-carboxylic acid
CID 16773543
(2-iodophenyl)-piperidin-1-ylmethanone
CID 962070
8-(azepane-1-carbonyl)naphthalene-1-carboxylic acid
CID 16776667
(2-fluoro-3-iodophenyl)-pyrrolidin-1-ylmethanone
CID 164895955
(2-iodo-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 103615023
2-(piperidine-1-carbonyl)phenolate
CID 101121314
(4,4-dimethylpiperidin-1-yl)-(2-iodo-3-methylphenyl)methanone
CID 103639314
3-bromo-2-methylbenzoic acid;(3-bromo-2-methylphenyl)-pyrrolidin-1-ylmethanone;cyclopentane
CID 160501593
(4-ethylazepan-1-yl)-(2-iodo-3-methylphenyl)methanone
CID 103674673

Frequently Asked Questions

What is the IUPAC name of 2-iodo-3-(pyrrolidine-1-carbonyl)benzoic acid?
The IUPAC name of 2-iodo-3-(pyrrolidine-1-carbonyl)benzoic acid (CID 169449836) is 2-iodo-3-(pyrrolidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 2-iodo-3-(pyrrolidine-1-carbonyl)benzoic acid?
The canonical SMILES for 2-iodo-3-(pyrrolidine-1-carbonyl)benzoic acid is O=C(O)c1cccc(C(=O)N2CCCC2)c1I.
What is the InChIKey of 2-iodo-3-(pyrrolidine-1-carbonyl)benzoic acid?
The InChIKey is VDAWVBLVZHISIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO3/c13-10-8(4-3-5-9(10)12(16)17)11(15)14-6-1-2-7-14/h3-5H,1-2,6-7H2,(H,16,17).
What are the key properties of 2-iodo-3-(pyrrolidine-1-carbonyl)benzoic acid?
2-iodo-3-(pyrrolidine-1-carbonyl)benzoic acid has a molecular weight of 345.14 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-3-(pyrrolidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 169449836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).