1-(2-hydroxy-5-iodobenzoyl)azepane-2-carboxylic acid

C14H16INO4 — CID 107731361

IUPAC1-(2-hydroxy-5-iodobenzoyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1cc(I)ccc1O
InChIInChI=1S/C14H16INO4/c15-9-5-6-12(17)10(8-9)13(18)16-7-3-1-2-4-11(16)14(19)20/h5-6,8,11,17H,1-4,7H2,(H,19,20)
InChIKeyHNTDAUQVBNSXDL-UHFFFAOYSA-N
MW389.19 g/mol
LogP2.47
Rot. Bonds2

About 1-(2-hydroxy-5-iodobenzoyl)azepane-2-carboxylic acid

1-(2-hydroxy-5-iodobenzoyl)azepane-2-carboxylic acid (PubChem CID 107731361) has the molecular formula C14H16INO4 and a molecular weight of 389.19 g/mol. Its IUPAC name is 1-(2-hydroxy-5-iodobenzoyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-5-iodobenzoyl)azepane-2-carboxylic acid
PubChem CID107731361
Molecular FormulaC14H16INO4
Molecular Weight389.19 g/mol
Exact Mass389.01
IUPAC Name1-(2-hydroxy-5-iodobenzoyl)azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1C(=O)c1cc(I)ccc1O
InChIInChI=1S/C14H16INO4/c15-9-5-6-12(17)10(8-9)13(18)16-7-3-1-2-4-11(16)14(19)20/h5-6,8,11,17H,1-4,7H2,(H,19,20)
InChIKeyHNTDAUQVBNSXDL-UHFFFAOYSA-N
XLogP2.47
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.19
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-hydroxy-3,5-diiodobenzoyl)piperidine-2-carboxylic acid
CID 66264253
[2-(chloromethyl)azepan-1-yl]-(2-hydroxy-5-iodophenyl)methanone
CID 107732725
1-(4-chloro-2-hydroxybenzoyl)azepane-2-carboxylic acid
CID 64559155
1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid
CID 107013626
1-(2,5-dihydroxybenzoyl)piperidine-2-carboxamide
CID 107722668
(2R)-1-(2-chloro-5-hydroxybenzoyl)piperidine-2-carboxylic acid
CID 106500348
1-(2-hydroxy-5-iodobenzoyl)-5-oxopiperazine-2-carboxylic acid
CID 107731478
1-(2-methylbenzoyl)azepane-2-carboxylic acid
CID 64559546
(2S)-1-(3,5-dichloro-2-iodobenzoyl)piperidine-2-carboxylic acid
CID 66264568
2-(2-hydroxy-5-iodobenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 107731468
(2R)-1-(2,3-dihydroxybenzoyl)pyrrolidine-2-carboxylic acid
CID 104894003
1-(2,5-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 18072995

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-5-iodobenzoyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-5-iodobenzoyl)azepane-2-carboxylic acid (CID 107731361) is 1-(2-hydroxy-5-iodobenzoyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-5-iodobenzoyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-5-iodobenzoyl)azepane-2-carboxylic acid is O=C(O)C1CCCCCN1C(=O)c1cc(I)ccc1O.
What is the InChIKey of 1-(2-hydroxy-5-iodobenzoyl)azepane-2-carboxylic acid?
The InChIKey is HNTDAUQVBNSXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16INO4/c15-9-5-6-12(17)10(8-9)13(18)16-7-3-1-2-4-11(16)14(19)20/h5-6,8,11,17H,1-4,7H2,(H,19,20).
What are the key properties of 1-(2-hydroxy-5-iodobenzoyl)azepane-2-carboxylic acid?
1-(2-hydroxy-5-iodobenzoyl)azepane-2-carboxylic acid has a molecular weight of 389.19 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-5-iodobenzoyl)azepane-2-carboxylic acid is sourced from PubChem (CID 107731361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).