N-(3-iodophenyl)-6-nitro-1,3-benzoxazol-2-amine

C13H8IN3O3 — CID 25348726

IUPACN-(3-iodophenyl)-6-nitro-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(Nc3cccc(I)c3)oc2c1
InChIInChI=1S/C13H8IN3O3/c14-8-2-1-3-9(6-8)15-13-16-11-5-4-10(17(18)19)7-12(11)20-13/h1-7H,(H,15,16)
InChIKeyDQQQRDDJINEFKQ-UHFFFAOYSA-N
MW381.13 g/mol
LogP4.08
Rot. Bonds3

About N-(3-iodophenyl)-6-nitro-1,3-benzoxazol-2-amine

N-(3-iodophenyl)-6-nitro-1,3-benzoxazol-2-amine (PubChem CID 25348726) has the molecular formula C13H8IN3O3 and a molecular weight of 381.13 g/mol. Its IUPAC name is N-(3-iodophenyl)-6-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(3-iodophenyl)-6-nitro-1,3-benzoxazol-2-amine
PubChem CID25348726
Molecular FormulaC13H8IN3O3
Molecular Weight381.13 g/mol
Exact Mass380.96
IUPAC NameN-(3-iodophenyl)-6-nitro-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1ccc2nc(Nc3cccc(I)c3)oc2c1
InChIInChI=1S/C13H8IN3O3/c14-8-2-1-3-9(6-8)15-13-16-11-5-4-10(17(18)19)7-12(11)20-13/h1-7H,(H,15,16)
InChIKeyDQQQRDDJINEFKQ-UHFFFAOYSA-N
XLogP4.08
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.13
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-iodophenyl)-6-nitro-1,3-benzoxazol-2-amine 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

N-cyclobutyl-6-nitro-1,3-benzoxazol-2-amine
CID 79881718
N-[(3-fluorophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 79881115
N-cyclohexyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711471
6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
CID 79883988
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 79883984
2-[1-[[(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]ethanol
CID 114757008
6-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 112725890
N-(2-methylprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 114617582
N-(2-chloroprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 113464717
2-(4-nitroanilino)-1,3-benzoxazol-5-ol
CID 142736200
2-ethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,2-diamine
CID 79880954

Frequently Asked Questions

What is the IUPAC name of N-(3-iodophenyl)-6-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-(3-iodophenyl)-6-nitro-1,3-benzoxazol-2-amine (CID 25348726) is N-(3-iodophenyl)-6-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(3-iodophenyl)-6-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(3-iodophenyl)-6-nitro-1,3-benzoxazol-2-amine is O=[N+]([O-])c1ccc2nc(Nc3cccc(I)c3)oc2c1.
What is the InChIKey of N-(3-iodophenyl)-6-nitro-1,3-benzoxazol-2-amine?
The InChIKey is DQQQRDDJINEFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8IN3O3/c14-8-2-1-3-9(6-8)15-13-16-11-5-4-10(17(18)19)7-12(11)20-13/h1-7H,(H,15,16).
What are the key properties of N-(3-iodophenyl)-6-nitro-1,3-benzoxazol-2-amine?
N-(3-iodophenyl)-6-nitro-1,3-benzoxazol-2-amine has a molecular weight of 381.13 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodophenyl)-6-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 25348726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).