2,2,2-trichloroethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate

C11H12Cl3NO2 — CID 13382553

IUPAC2,2,2-trichloroethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate
SMILESC=CCC1C=CC=CN1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3NO2/c1-2-5-9-6-3-4-7-15(9)10(16)17-8-11(12,13)14/h2-4,6-7,9H,1,5,8H2
InChIKeyBNFLMTDQQRJBNW-UHFFFAOYSA-N
MW296.58 g/mol
LogP3.82
Rot. Bonds3

About 2,2,2-trichloroethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate

2,2,2-trichloroethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate (PubChem CID 13382553) has the molecular formula C11H12Cl3NO2 and a molecular weight of 296.58 g/mol. Its IUPAC name is 2,2,2-trichloroethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trichloroethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate
PubChem CID13382553
Molecular FormulaC11H12Cl3NO2
Molecular Weight296.58 g/mol
Exact Mass294.99
IUPAC Name2,2,2-trichloroethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate
SMILESC=CCC1C=CC=CN1C(=O)OCC(Cl)(Cl)Cl
InChIInChI=1S/C11H12Cl3NO2/c1-2-5-9-6-3-4-7-15(9)10(16)17-8-11(12,13)14/h2-4,6-7,9H,1,5,8H2
InChIKeyBNFLMTDQQRJBNW-UHFFFAOYSA-N
XLogP3.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.58
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate?
The IUPAC name of 2,2,2-trichloroethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate (CID 13382553) is 2,2,2-trichloroethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate.
What is the SMILES notation for 2,2,2-trichloroethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate?
The canonical SMILES for 2,2,2-trichloroethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate is C=CCC1C=CC=CN1C(=O)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate?
The InChIKey is BNFLMTDQQRJBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl3NO2/c1-2-5-9-6-3-4-7-15(9)10(16)17-8-11(12,13)14/h2-4,6-7,9H,1,5,8H2.
What are the key properties of 2,2,2-trichloroethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate?
2,2,2-trichloroethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate has a molecular weight of 296.58 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl 2-prop-2-enyl-2H-pyridine-1-carboxylate is sourced from PubChem (CID 13382553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).