3-(2-chloro-3-pyridinyl)propyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C16H18Cl3NO2 — CID 11279945

IUPAC3-(2-chloro-3-pyridinyl)propyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OCCCc1cccnc1Cl
InChIInChI=1S/C16H18Cl3NO2/c1-16(2)11(9-12(17)18)13(16)15(21)22-8-4-6-10-5-3-7-20-14(10)19/h3,5,7,9,11,13H,4,6,8H2,1-2H3
InChIKeySPOCQTCYTIKBGT-UHFFFAOYSA-N
MW362.68 g/mol
LogP4.80
Rot. Bonds6

About 3-(2-chloro-3-pyridinyl)propyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

3-(2-chloro-3-pyridinyl)propyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 11279945) has the molecular formula C16H18Cl3NO2 and a molecular weight of 362.68 g/mol. Its IUPAC name is 3-(2-chloro-3-pyridinyl)propyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name3-(2-chloro-3-pyridinyl)propyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID11279945
Molecular FormulaC16H18Cl3NO2
Molecular Weight362.68 g/mol
Exact Mass361.04
IUPAC Name3-(2-chloro-3-pyridinyl)propyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)OCCCc1cccnc1Cl
InChIInChI=1S/C16H18Cl3NO2/c1-16(2)11(9-12(17)18)13(16)15(21)22-8-4-6-10-5-3-7-20-14(10)19/h3,5,7,9,11,13H,4,6,8H2,1-2H3
InChIKeySPOCQTCYTIKBGT-UHFFFAOYSA-N
XLogP4.80
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.68
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-pyridinyl)propyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of 3-(2-chloro-3-pyridinyl)propyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 11279945) is 3-(2-chloro-3-pyridinyl)propyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for 3-(2-chloro-3-pyridinyl)propyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for 3-(2-chloro-3-pyridinyl)propyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Cl)Cl)C1C(=O)OCCCc1cccnc1Cl.
What is the InChIKey of 3-(2-chloro-3-pyridinyl)propyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is SPOCQTCYTIKBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl3NO2/c1-16(2)11(9-12(17)18)13(16)15(21)22-8-4-6-10-5-3-7-20-14(10)19/h3,5,7,9,11,13H,4,6,8H2,1-2H3.
What are the key properties of 3-(2-chloro-3-pyridinyl)propyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
3-(2-chloro-3-pyridinyl)propyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 362.68 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-pyridinyl)propyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 11279945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).