N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(3-iodophenyl)pyrrole-2-carbohydrazide

C20H16IN3O4 — CID 60604192

IUPACN'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(3-iodophenyl)pyrrole-2-carbohydrazide
SMILESO=C(NNC(=O)C1COc2ccccc2O1)c1cccn1-c1cccc(I)c1
InChIInChI=1S/C20H16IN3O4/c21-13-5-3-6-14(11-13)24-10-4-7-15(24)19(25)22-23-20(26)18-12-27-16-8-1-2-9-17(16)28-18/h1-11,18H,12H2,(H,22,25)(H,23,26)
InChIKeyPBDIQKZXDULUJO-UHFFFAOYSA-N
MW489.27 g/mol
LogP2.68
Rot. Bonds3

About N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(3-iodophenyl)pyrrole-2-carbohydrazide

N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(3-iodophenyl)pyrrole-2-carbohydrazide (PubChem CID 60604192) has the molecular formula C20H16IN3O4 and a molecular weight of 489.27 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(3-iodophenyl)pyrrole-2-carbohydrazide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(3-iodophenyl)pyrrole-2-carbohydrazide
PubChem CID60604192
Molecular FormulaC20H16IN3O4
Molecular Weight489.27 g/mol
Exact Mass489.02
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(3-iodophenyl)pyrrole-2-carbohydrazide
SMILESO=C(NNC(=O)C1COc2ccccc2O1)c1cccn1-c1cccc(I)c1
InChIInChI=1S/C20H16IN3O4/c21-13-5-3-6-14(11-13)24-10-4-7-15(24)19(25)22-23-20(26)18-12-27-16-8-1-2-9-17(16)28-18/h1-11,18H,12H2,(H,22,25)(H,23,26)
InChIKeyPBDIQKZXDULUJO-UHFFFAOYSA-N
XLogP2.68
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.27
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(3-iodophenyl)pyrrole-2-carbohydrazide 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

(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N'-(3-fluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7936971
N'-(3-bromobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 55332469
N'-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-phenyltriazole-4-carbohydrazide
CID 40855424
N'-(3-hydroxynaphthalene-2-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 43016628
(3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7463996
N'-(3,4-difluorobenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 78803520
N'-(3,4-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 42888339
(3R)-N'-(2,3-dihydro-1,4-dioxine-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 29446706
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
N'-(2-cyclohexylideneacetyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 60574660
5-bromo-N'-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyridine-3-carbohydrazide
CID 51968516

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(3-iodophenyl)pyrrole-2-carbohydrazide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(3-iodophenyl)pyrrole-2-carbohydrazide (CID 60604192) is N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(3-iodophenyl)pyrrole-2-carbohydrazide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(3-iodophenyl)pyrrole-2-carbohydrazide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(3-iodophenyl)pyrrole-2-carbohydrazide is O=C(NNC(=O)C1COc2ccccc2O1)c1cccn1-c1cccc(I)c1.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(3-iodophenyl)pyrrole-2-carbohydrazide?
The InChIKey is PBDIQKZXDULUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16IN3O4/c21-13-5-3-6-14(11-13)24-10-4-7-15(24)19(25)22-23-20(26)18-12-27-16-8-1-2-9-17(16)28-18/h1-11,18H,12H2,(H,22,25)(H,23,26).
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(3-iodophenyl)pyrrole-2-carbohydrazide?
N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(3-iodophenyl)pyrrole-2-carbohydrazide has a molecular weight of 489.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1-(3-iodophenyl)pyrrole-2-carbohydrazide is sourced from PubChem (CID 60604192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).