1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3,5-dinitrophenyl)acetate

C11H5Cl2IN2O6 — CID 88668567

IUPAC1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3,5-dinitrophenyl)acetate
SMILESC#CC(I)OC(=O)C(Cl)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H5Cl2IN2O6/c1-2-8(14)22-11(17)9(12)5-3-6(15(18)19)10(13)7(4-5)16(20)21/h1,3-4,8-9H
InChIKeyKTJMAWMAMONSDB-UHFFFAOYSA-N
MW458.98 g/mol
LogP3.37
Rot. Bonds5

About 1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3,5-dinitrophenyl)acetate

1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3,5-dinitrophenyl)acetate (PubChem CID 88668567) has the molecular formula C11H5Cl2IN2O6 and a molecular weight of 458.98 g/mol. Its IUPAC name is 1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3,5-dinitrophenyl)acetate.

Molecular Properties

Compound Name1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3,5-dinitrophenyl)acetate
PubChem CID88668567
Molecular FormulaC11H5Cl2IN2O6
Molecular Weight458.98 g/mol
Exact Mass457.86
IUPAC Name1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3,5-dinitrophenyl)acetate
SMILESC#CC(I)OC(=O)C(Cl)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H5Cl2IN2O6/c1-2-8(14)22-11(17)9(12)5-3-6(15(18)19)10(13)7(4-5)16(20)21/h1,3-4,8-9H
InChIKeyKTJMAWMAMONSDB-UHFFFAOYSA-N
XLogP3.37
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.98
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3-nitrophenyl)acetate
CID 88667657
4-chloro-3,5-dinitrobenzoyl chloride
CID 23451564
2-methylpropyl 4-chloro-3,5-dinitrobenzoate
CID 3479605
2-(4-chloro-3,5-dinitrophenyl)-2-hydroxy-1-phenylethanone
CID 122439099
4-chloro-3,5-dinitro-N-propan-2-ylbenzamide
CID 4628263
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
4-chloro-3-hydroxy-5-nitrobenzamide;molecular hydrogen
CID 176693426
4-chloro-N-hydroxy-3,5-dinitrobenzamide
CID 71370589
benzene;2-chloro-1,3,5-trinitrobenzene
CID 160949015
methyl 2-[(3,4-dichloro-5-nitrobenzoyl)amino]propanoate
CID 60654184
propan-2-yl 2-chloro-3,5-dinitrobenzoate
CID 15728260
potassium 4-chloro-3,5-dinitrobenzenesulfonic acid
CID 54600157

Frequently Asked Questions

What is the IUPAC name of 1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3,5-dinitrophenyl)acetate?
The IUPAC name of 1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3,5-dinitrophenyl)acetate (CID 88668567) is 1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3,5-dinitrophenyl)acetate.
What is the SMILES notation for 1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3,5-dinitrophenyl)acetate?
The canonical SMILES for 1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3,5-dinitrophenyl)acetate is C#CC(I)OC(=O)C(Cl)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3,5-dinitrophenyl)acetate?
The InChIKey is KTJMAWMAMONSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2IN2O6/c1-2-8(14)22-11(17)9(12)5-3-6(15(18)19)10(13)7(4-5)16(20)21/h1,3-4,8-9H.
What are the key properties of 1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3,5-dinitrophenyl)acetate?
1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3,5-dinitrophenyl)acetate has a molecular weight of 458.98 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodoprop-2-ynyl 2-chloro-2-(4-chloro-3,5-dinitrophenyl)acetate is sourced from PubChem (CID 88668567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).