2-(2-chloro-3-pyridinyl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C17H22ClNO2 — CID 11174286

IUPAC2-(2-chloro-3-pyridinyl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=CC1C(C(=O)OCCc2cccnc2Cl)C1(C)C
InChIInChI=1S/C17H22ClNO2/c1-11(2)10-13-14(17(13,3)4)16(20)21-9-7-12-6-5-8-19-15(12)18/h5-6,8,10,13-14H,7,9H2,1-4H3
InChIKeyHATWLTJRILUCEY-UHFFFAOYSA-N
MW307.82 g/mol
LogP4.06
Rot. Bonds5

About 2-(2-chloro-3-pyridinyl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

2-(2-chloro-3-pyridinyl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 11174286) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-(2-chloro-3-pyridinyl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name2-(2-chloro-3-pyridinyl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID11174286
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name2-(2-chloro-3-pyridinyl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=CC1C(C(=O)OCCc2cccnc2Cl)C1(C)C
InChIInChI=1S/C17H22ClNO2/c1-11(2)10-13-14(17(13,3)4)16(20)21-9-7-12-6-5-8-19-15(12)18/h5-6,8,10,13-14H,7,9H2,1-4H3
InChIKeyHATWLTJRILUCEY-UHFFFAOYSA-N
XLogP4.06
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-chloro-3-pyridinyl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of 2-(2-chloro-3-pyridinyl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 11174286) is 2-(2-chloro-3-pyridinyl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for 2-(2-chloro-3-pyridinyl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for 2-(2-chloro-3-pyridinyl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(C)=CC1C(C(=O)OCCc2cccnc2Cl)C1(C)C.
What is the InChIKey of 2-(2-chloro-3-pyridinyl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is HATWLTJRILUCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-11(2)10-13-14(17(13,3)4)16(20)21-9-7-12-6-5-8-19-15(12)18/h5-6,8,10,13-14H,7,9H2,1-4H3.
What are the key properties of 2-(2-chloro-3-pyridinyl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
2-(2-chloro-3-pyridinyl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 307.82 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-pyridinyl)ethyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 11174286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).