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

C15H18BrNO2 — CID 47391722

IUPAC(2-bromo-3-pyridinyl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=CC1C(C(=O)Oc2cccnc2Br)C1(C)C
InChIInChI=1S/C15H18BrNO2/c1-9(2)8-10-12(15(10,3)4)14(18)19-11-6-5-7-17-13(11)16/h5-8,10,12H,1-4H3
InChIKeyXWBASYJSCDUVLZ-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.99
Rot. Bonds3

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

(2-bromo-3-pyridinyl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 47391722) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID47391722
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name(2-bromo-3-pyridinyl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=CC1C(C(=O)Oc2cccnc2Br)C1(C)C
InChIInChI=1S/C15H18BrNO2/c1-9(2)8-10-12(15(10,3)4)14(18)19-11-6-5-7-17-13(11)16/h5-8,10,12H,1-4H3
InChIKeyXWBASYJSCDUVLZ-UHFFFAOYSA-N
XLogP3.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.99
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-bromo-3-pyridinyl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of (2-bromo-3-pyridinyl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 47391722) is (2-bromo-3-pyridinyl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (2-bromo-3-pyridinyl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for (2-bromo-3-pyridinyl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(C)=CC1C(C(=O)Oc2cccnc2Br)C1(C)C.
What is the InChIKey of (2-bromo-3-pyridinyl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is XWBASYJSCDUVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c1-9(2)8-10-12(15(10,3)4)14(18)19-11-6-5-7-17-13(11)16/h5-8,10,12H,1-4H3.
What are the key properties of (2-bromo-3-pyridinyl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
(2-bromo-3-pyridinyl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 324.22 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 47391722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).