4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid

C13H14INO4 — CID 119239111

IUPAC4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCOC(C(=O)O)C2)cc1I
InChIInChI=1S/C13H14INO4/c1-8-2-3-9(6-10(8)14)12(16)15-4-5-19-11(7-15)13(17)18/h2-3,6,11H,4-5,7H2,1H3,(H,17,18)
InChIKeyXZWFFRYJWZUBFC-UHFFFAOYSA-N
MW375.16 g/mol
LogP1.53
Rot. Bonds2

About 4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid

4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid (PubChem CID 119239111) has the molecular formula C13H14INO4 and a molecular weight of 375.16 g/mol. Its IUPAC name is 4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid
PubChem CID119239111
Molecular FormulaC13H14INO4
Molecular Weight375.16 g/mol
Exact Mass375.00
IUPAC Name4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid
SMILESCc1ccc(C(=O)N2CCOC(C(=O)O)C2)cc1I
InChIInChI=1S/C13H14INO4/c1-8-2-3-9(6-10(8)14)12(16)15-4-5-19-11(7-15)13(17)18/h2-3,6,11H,4-5,7H2,1H3,(H,17,18)
InChIKeyXZWFFRYJWZUBFC-UHFFFAOYSA-N
XLogP1.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.16
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(3-iodo-4-methylbenzoyl)morpholin-2-yl]acetic acid
CID 119247963
4-(4-chloro-3-methylbenzoyl)morpholine-2-carboxylic acid
CID 113265061
4-(2,6-dimethylbenzoyl)morpholine-2-carboxylic acid
CID 103925683
4-[4-fluoro-3-(methanesulfonamido)benzoyl]morpholine-2-carboxylic acid
CID 119239726
(2S)-4-(1-methylbenzotriazole-5-carbonyl)morpholine-2-carboxylic acid
CID 125120375
4-(3,4-dimethyl-5-sulfamoylbenzoyl)morpholine-2-carboxylic acid
CID 119239894
4-(3-fluoro-4-methylbenzoyl)morpholine-2-carbothioamide
CID 79675097
4-(3,4,7-trimethyl-1-benzofuran-2-carbonyl)morpholine-2-carboxylic acid
CID 119239343
(2R)-4-[4-(4-methylpyrazol-1-yl)benzoyl]morpholine-2-carboxylic acid
CID 129415319
4-(3-fluoro-4-nitrobenzoyl)morpholine-2-carboxylic acid
CID 62681609
(2R)-4-(1-ethylbenzimidazole-5-carbonyl)morpholine-2-carboxylic acid
CID 124953688
4-[3-(difluoromethoxy)-4-methoxybenzoyl]morpholine-2-carboxylic acid
CID 119238801

Frequently Asked Questions

What is the IUPAC name of 4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid?
The IUPAC name of 4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid (CID 119239111) is 4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid.
What is the SMILES notation for 4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid?
The canonical SMILES for 4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid is Cc1ccc(C(=O)N2CCOC(C(=O)O)C2)cc1I.
What is the InChIKey of 4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid?
The InChIKey is XZWFFRYJWZUBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO4/c1-8-2-3-9(6-10(8)14)12(16)15-4-5-19-11(7-15)13(17)18/h2-3,6,11H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid?
4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid has a molecular weight of 375.16 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-iodo-4-methylbenzoyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 119239111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).