ethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate

C15H20BrNO2 — CID 143033870

IUPACethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate
SMILESCC.CCOC(=O)c1cccc(C2=C(Br)CCC2)n1
InChIInChI=1S/C13H14BrNO2.C2H6/c1-2-17-13(16)12-8-4-7-11(15-12)9-5-3-6-10(9)14;1-2/h4,7-8H,2-3,5-6H2,1H3;1-2H3
InChIKeyWBHJCBGWKWXQJR-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.57
Rot. Bonds3

About ethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate

ethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate (PubChem CID 143033870) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is ethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate
PubChem CID143033870
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Nameethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate
SMILESCC.CCOC(=O)c1cccc(C2=C(Br)CCC2)n1
InChIInChI=1S/C13H14BrNO2.C2H6/c1-2-17-13(16)12-8-4-7-11(15-12)9-5-3-6-10(9)14;1-2/h4,7-8H,2-3,5-6H2,1H3;1-2H3
InChIKeyWBHJCBGWKWXQJR-UHFFFAOYSA-N
XLogP4.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-(6-bromo-2-pyridinyl)pyridine-2-carboxylate
CID 10892158
ethyl 6-bromopyridine-2-carboxylate
CID 2758810
ethyl 6-[2-[2-[2-(4-methylphenyl)ethyl]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 143033845
ethyl 6-[4-[4-[4-[2,6-bis(6-ethoxycarbonyl-2-pyridinyl)-4-pyridinyl]phenyl]phenyl]-6-(6-ethoxycarbonyl-2-pyridinyl)-2-pyridinyl]pyridine-2-carboxylate
CID 177391937
ethyl 6-[2-[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-4-ium-2-yl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 123901389
ethyl 6-[2-(2-methylphenyl)cyclopenten-1-yl]pyrazine-2-carboxylate
CID 143034007
ethyl 6-(3-amino-5-methylphenyl)pyridine-2-carboxylate
CID 137423081
ethyl 6-[2-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]phenyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 87629236
(6-bromo-2-pyridinyl)methanol;ethyl 6-bromopyridine-2-carboxylate
CID 162039254
ethyl 6-piperidin-1-ylpyridine-2-carboxylate
CID 146501154
ethane;ethyl 3-amino-5-(2-bromocyclopenten-1-yl)benzoate
CID 143033910
ethyl 6-(2-aminopropoxy)pyridine-2-carboxylate
CID 155937838

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate?
The IUPAC name of ethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate (CID 143033870) is ethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for ethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate?
The canonical SMILES for ethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate is CC.CCOC(=O)c1cccc(C2=C(Br)CCC2)n1.
What is the InChIKey of ethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate?
The InChIKey is WBHJCBGWKWXQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2.C2H6/c1-2-17-13(16)12-8-4-7-11(15-12)9-5-3-6-10(9)14;1-2/h4,7-8H,2-3,5-6H2,1H3;1-2H3.
What are the key properties of ethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate?
ethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate has a molecular weight of 326.23 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 6-(2-bromocyclopenten-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 143033870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).