ethyl 3-(2-bromo-1H-pyridin-2-yl)-2,2-dimethylpropanoate

C12H18BrNO2 — CID 135389703

IUPACethyl 3-(2-bromo-1H-pyridin-2-yl)-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)CC1(Br)C=CC=CN1
InChIInChI=1S/C12H18BrNO2/c1-4-16-10(15)11(2,3)9-12(13)7-5-6-8-14-12/h5-8,14H,4,9H2,1-3H3
InChIKeySLDXGFFWFHQDRB-UHFFFAOYSA-N
MW288.19 g/mol
LogP2.73
Rot. Bonds4

About ethyl 3-(2-bromo-1H-pyridin-2-yl)-2,2-dimethylpropanoate

ethyl 3-(2-bromo-1H-pyridin-2-yl)-2,2-dimethylpropanoate (PubChem CID 135389703) has the molecular formula C12H18BrNO2 and a molecular weight of 288.19 g/mol. Its IUPAC name is ethyl 3-(2-bromo-1H-pyridin-2-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameethyl 3-(2-bromo-1H-pyridin-2-yl)-2,2-dimethylpropanoate
PubChem CID135389703
Molecular FormulaC12H18BrNO2
Molecular Weight288.19 g/mol
Exact Mass287.05
IUPAC Nameethyl 3-(2-bromo-1H-pyridin-2-yl)-2,2-dimethylpropanoate
SMILESCCOC(=O)C(C)(C)CC1(Br)C=CC=CN1
InChIInChI=1S/C12H18BrNO2/c1-4-16-10(15)11(2,3)9-12(13)7-5-6-8-14-12/h5-8,14H,4,9H2,1-3H3
InChIKeySLDXGFFWFHQDRB-UHFFFAOYSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

CID 175978727
CID 175978727
ethyl 2-methyl-1H-pyridine-2-carboxylate
CID 21219562
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)carbonyloxy-2,2-dimethylpropanoate
CID 87257255
ethyl 2,2,5-trimethyl-4-oxohexanoate
CID 59702392
ethyl 2,2,5,5-tetramethyl-4-oxohexanoate
CID 88882076
ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate
CID 14848524
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
ethyl 6-hydroxy-2,2-dimethylhexanoate
CID 57424988
ethyl 3-chlorosulfanyloxy-2,2-dimethylpropanoate
CID 142554526
ethyl 5-amino-2,2,4-trimethylpentanoate
CID 123521553
ethyl 2,2-dibromobutanoate
CID 11265786

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromo-1H-pyridin-2-yl)-2,2-dimethylpropanoate?
The IUPAC name of ethyl 3-(2-bromo-1H-pyridin-2-yl)-2,2-dimethylpropanoate (CID 135389703) is ethyl 3-(2-bromo-1H-pyridin-2-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for ethyl 3-(2-bromo-1H-pyridin-2-yl)-2,2-dimethylpropanoate?
The canonical SMILES for ethyl 3-(2-bromo-1H-pyridin-2-yl)-2,2-dimethylpropanoate is CCOC(=O)C(C)(C)CC1(Br)C=CC=CN1.
What is the InChIKey of ethyl 3-(2-bromo-1H-pyridin-2-yl)-2,2-dimethylpropanoate?
The InChIKey is SLDXGFFWFHQDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2/c1-4-16-10(15)11(2,3)9-12(13)7-5-6-8-14-12/h5-8,14H,4,9H2,1-3H3.
What are the key properties of ethyl 3-(2-bromo-1H-pyridin-2-yl)-2,2-dimethylpropanoate?
ethyl 3-(2-bromo-1H-pyridin-2-yl)-2,2-dimethylpropanoate has a molecular weight of 288.19 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromo-1H-pyridin-2-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 135389703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).