N-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C15H13IN2O3 — CID 122585498

IUPACN-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESNc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1I
InChIInChI=1S/C15H13IN2O3/c16-11-3-2-10(8-12(11)17)18-15(19)9-1-4-13-14(7-9)21-6-5-20-13/h1-4,7-8H,5-6,17H2,(H,18,19)
InChIKeyIKPOARXXJDNHTG-UHFFFAOYSA-N
MW396.18 g/mol
LogP2.90
Rot. Bonds2

About N-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 122585498) has the molecular formula C15H13IN2O3 and a molecular weight of 396.18 g/mol. Its IUPAC name is N-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID122585498
Molecular FormulaC15H13IN2O3
Molecular Weight396.18 g/mol
Exact Mass396.00
IUPAC NameN-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESNc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1I
InChIInChI=1S/C15H13IN2O3/c16-11-3-2-10(8-12(11)17)18-15(19)9-1-4-13-14(7-9)21-6-5-20-13/h1-4,7-8H,5-6,17H2,(H,18,19)
InChIKeyIKPOARXXJDNHTG-UHFFFAOYSA-N
XLogP2.90
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.18
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide 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

3-amino-4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 61095483
N-(3-amino-4-chlorophenyl)-1,3-benzodioxole-5-carboxamide
CID 16775406
N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 841491
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzamide
CID 732526
N-(9,10-dioxoanthracen-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2892787
N-(3-ethynylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 60712717
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109049446
N-(4-chloro-2-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 103766761
N-phenyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide
CID 102452440
N-(4-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 94206602
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-fluorobenzamide
CID 110764768
N-(3-chloro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7934883

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 122585498) is N-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Nc1cc(NC(=O)c2ccc3c(c2)OCCO3)ccc1I.
What is the InChIKey of N-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is IKPOARXXJDNHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN2O3/c16-11-3-2-10(8-12(11)17)18-15(19)9-1-4-13-14(7-9)21-6-5-20-13/h1-4,7-8H,5-6,17H2,(H,18,19).
What are the key properties of N-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 396.18 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 122585498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).