prop-2-ynyl 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylate

C17H9IN2O5 — CID 95911710

IUPACprop-2-ynyl 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylate
SMILESC#CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccc(I)cc3)oc12
InChIInChI=1S/C17H9IN2O5/c1-2-7-24-17(21)13-8-12(20(22)23)9-14-15(13)25-16(19-14)10-3-5-11(18)6-4-10/h1,3-6,8-9H,7H2
InChIKeyZHHDTDDJTBAVJR-UHFFFAOYSA-N
MW448.17 g/mol
LogP3.80
Rot. Bonds4

About prop-2-ynyl 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylate

prop-2-ynyl 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylate (PubChem CID 95911710) has the molecular formula C17H9IN2O5 and a molecular weight of 448.17 g/mol. Its IUPAC name is prop-2-ynyl 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylate
PubChem CID95911710
Molecular FormulaC17H9IN2O5
Molecular Weight448.17 g/mol
Exact Mass447.96
IUPAC Nameprop-2-ynyl 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylate
SMILESC#CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccc(I)cc3)oc12
InChIInChI=1S/C17H9IN2O5/c1-2-7-24-17(21)13-8-12(20(22)23)9-14-15(13)25-16(19-14)10-3-5-11(18)6-4-10/h1,3-6,8-9H,7H2
InChIKeyZHHDTDDJTBAVJR-UHFFFAOYSA-N
XLogP3.80
TPSA95.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.17
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylic acid
CID 95911714
prop-2-ynyl 3-(6-nitro-1,3-benzoxazol-2-yl)benzoate
CID 95911828
ethyl 4-(7-fluoro-5-nitro-1,3-benzoxazol-2-yl)pyridine-2-carboxylate
CID 156640353
7-methyl-2-(4-methylphenyl)-5-nitro-1,3-benzoxazole
CID 71296730
prop-2-ynyl 2-methoxy-5-nitrobenzoate
CID 51289589
methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate
CID 12000588
2-methyl-4-(7-methyl-5-nitro-1,3-benzoxazol-2-yl)aniline
CID 91686913
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
prop-2-ynyl 2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxylate
CID 95909349
prop-2-ynyl 5-(3-nitrophenyl)furan-2-carboxylate
CID 95911119
prop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911136

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylate?
The IUPAC name of prop-2-ynyl 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylate (CID 95911710) is prop-2-ynyl 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylate.
What is the SMILES notation for prop-2-ynyl 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylate?
The canonical SMILES for prop-2-ynyl 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylate is C#CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccc(I)cc3)oc12.
What is the InChIKey of prop-2-ynyl 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylate?
The InChIKey is ZHHDTDDJTBAVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9IN2O5/c1-2-7-24-17(21)13-8-12(20(22)23)9-14-15(13)25-16(19-14)10-3-5-11(18)6-4-10/h1,3-6,8-9H,7H2.
What are the key properties of prop-2-ynyl 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylate?
prop-2-ynyl 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylate has a molecular weight of 448.17 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-(4-iodophenyl)-5-nitro-1,3-benzoxazole-7-carboxylate is sourced from PubChem (CID 95911710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).