1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3-nitrophenyl)acetate

C11H6Cl2INO4 — CID 88667657

IUPAC1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3-nitrophenyl)acetate
SMILESC#CC(I)OC(=O)C(Cl)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H6Cl2INO4/c1-2-9(14)19-11(16)10(13)6-3-4-7(12)8(5-6)15(17)18/h1,3-5,9-10H
InChIKeyUFPKCISMGQWTQC-UHFFFAOYSA-N
MW413.98 g/mol
LogP3.47
Rot. Bonds4

About 1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3-nitrophenyl)acetate

1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3-nitrophenyl)acetate (PubChem CID 88667657) has the molecular formula C11H6Cl2INO4 and a molecular weight of 413.98 g/mol. Its IUPAC name is 1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3-nitrophenyl)acetate.

Molecular Properties

Compound Name1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3-nitrophenyl)acetate
PubChem CID88667657
Molecular FormulaC11H6Cl2INO4
Molecular Weight413.98 g/mol
Exact Mass412.87
IUPAC Name1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3-nitrophenyl)acetate
SMILESC#CC(I)OC(=O)C(Cl)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H6Cl2INO4/c1-2-9(14)19-11(16)10(13)6-3-4-7(12)8(5-6)15(17)18/h1,3-5,9-10H
InChIKeyUFPKCISMGQWTQC-UHFFFAOYSA-N
XLogP3.47
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.98
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3-nitrophenyl)acetate?
The IUPAC name of 1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3-nitrophenyl)acetate (CID 88667657) is 1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3-nitrophenyl)acetate.
What is the SMILES notation for 1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3-nitrophenyl)acetate?
The canonical SMILES for 1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3-nitrophenyl)acetate is C#CC(I)OC(=O)C(Cl)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3-nitrophenyl)acetate?
The InChIKey is UFPKCISMGQWTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2INO4/c1-2-9(14)19-11(16)10(13)6-3-4-7(12)8(5-6)15(17)18/h1,3-5,9-10H.
What are the key properties of 1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3-nitrophenyl)acetate?
1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3-nitrophenyl)acetate has a molecular weight of 413.98 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3-nitrophenyl)acetate is sourced from PubChem (CID 88667657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).