2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylic acid

C14H7IN2O5 — CID 95911714

IUPAC2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc2nc(-c3ccc(I)cc3)oc12
InChIInChI=1S/C14H7IN2O5/c15-8-3-1-7(2-4-8)13-16-11-6-9(17(20)21)5-10(14(18)19)12(11)22-13/h1-6H,(H,18,19)
InChIKeyUZNADDVEHZDFDT-UHFFFAOYSA-N
MW410.12 g/mol
LogP3.71
Rot. Bonds3

About 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylic acid

2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylic acid (PubChem CID 95911714) has the molecular formula C14H7IN2O5 and a molecular weight of 410.12 g/mol. Its IUPAC name is 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylic acid
PubChem CID95911714
Molecular FormulaC14H7IN2O5
Molecular Weight410.12 g/mol
Exact Mass409.94
IUPAC Name2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc2nc(-c3ccc(I)cc3)oc12
InChIInChI=1S/C14H7IN2O5/c15-8-3-1-7(2-4-8)13-16-11-6-9(17(20)21)5-10(14(18)19)12(11)22-13/h1-6H,(H,18,19)
InChIKeyUZNADDVEHZDFDT-UHFFFAOYSA-N
XLogP3.71
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.12
LogP ≤ 53.71
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'}

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Related Compounds

prop-2-ynyl 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylate
CID 95911710
7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole
CID 71296730
7-ethyl-5-nitro-2-phenyl-1,3-benzoxazole
CID 95911692
1-[5-bromo-2-(4-iodophenyl)-1,3-benzoxazol-7-yl]ethanone
CID 67140754
2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline
CID 91686913
methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate
CID 12000588
2-(4-chloro-3-methylphenyl)-7-methyl-5-nitro-1,3-benzoxazole
CID 91674261
7-methyl-2-(1-methylpyridin-1-ium-4-yl)-5-nitro-1,3-benzoxazole iodide
CID 102552479
3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid
CID 107186775
2-carboxy-4,6-dinitrophenolate;(4-iodophenyl)azanium
CID 139198723
2-iodo-5-nitrobenzoic acid
CID 3848745
7-ethyl-2-(1-methylpyridin-1-ium-3-yl)-5-nitro-1,3-benzoxazole
CID 91673461

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylic acid (CID 95911714) is 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cc2nc(-c3ccc(I)cc3)oc12.
What is the InChIKey of 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is UZNADDVEHZDFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7IN2O5/c15-8-3-1-7(2-4-8)13-16-11-6-9(17(20)21)5-10(14(18)19)12(11)22-13/h1-6H,(H,18,19).
What are the key properties of 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylic acid?
2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 410.12 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 95911714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).