4-ethoxy-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one

C12H10INO3 — CID 19900721

IUPAC4-ethoxy-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one
SMILESCCOc1cccc2oc(=O)n(CC#CI)c12
InChIInChI=1S/C12H10INO3/c1-2-16-9-5-3-6-10-11(9)14(8-4-7-13)12(15)17-10/h3,5-6H,2,8H2,1H3
InChIKeyCLZKVFNKTCNVRH-UHFFFAOYSA-N
MW343.12 g/mol
LogP2.39
Rot. Bonds3

About 4-ethoxy-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one

4-ethoxy-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one (PubChem CID 19900721) has the molecular formula C12H10INO3 and a molecular weight of 343.12 g/mol. Its IUPAC name is 4-ethoxy-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-ethoxy-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one
PubChem CID19900721
Molecular FormulaC12H10INO3
Molecular Weight343.12 g/mol
Exact Mass342.97
IUPAC Name4-ethoxy-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one
SMILESCCOc1cccc2oc(=O)n(CC#CI)c12
InChIInChI=1S/C12H10INO3/c1-2-16-9-5-3-6-10-11(9)14(8-4-7-13)12(15)17-10/h3,5-6H,2,8H2,1H3
InChIKeyCLZKVFNKTCNVRH-UHFFFAOYSA-N
XLogP2.39
TPSA44.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.12
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one?
The IUPAC name of 4-ethoxy-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one (CID 19900721) is 4-ethoxy-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-ethoxy-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 4-ethoxy-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one is CCOc1cccc2oc(=O)n(CC#CI)c12.
What is the InChIKey of 4-ethoxy-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one?
The InChIKey is CLZKVFNKTCNVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10INO3/c1-2-16-9-5-3-6-10-11(9)14(8-4-7-13)12(15)17-10/h3,5-6H,2,8H2,1H3.
What are the key properties of 4-ethoxy-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one?
4-ethoxy-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one has a molecular weight of 343.12 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-(3-iodoprop-2-ynyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 19900721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).