(4-cyanooxan-4-yl)methyl 3-bromothiophene-2-carboxylate

C12H12BrNO3S — CID 86785613

IUPAC(4-cyanooxan-4-yl)methyl 3-bromothiophene-2-carboxylate
SMILESN#CC1(COC(=O)c2sccc2Br)CCOCC1
InChIInChI=1S/C12H12BrNO3S/c13-9-1-6-18-10(9)11(15)17-8-12(7-14)2-4-16-5-3-12/h1,6H,2-5,8H2
InChIKeyOVHUFAZPLCBDQQ-UHFFFAOYSA-N
MW330.20 g/mol
LogP2.99
Rot. Bonds3

About (4-cyanooxan-4-yl)methyl 3-bromothiophene-2-carboxylate

(4-cyanooxan-4-yl)methyl 3-bromothiophene-2-carboxylate (PubChem CID 86785613) has the molecular formula C12H12BrNO3S and a molecular weight of 330.20 g/mol. Its IUPAC name is (4-cyanooxan-4-yl)methyl 3-bromothiophene-2-carboxylate.

Molecular Properties

Compound Name(4-cyanooxan-4-yl)methyl 3-bromothiophene-2-carboxylate
PubChem CID86785613
Molecular FormulaC12H12BrNO3S
Molecular Weight330.20 g/mol
Exact Mass328.97
IUPAC Name(4-cyanooxan-4-yl)methyl 3-bromothiophene-2-carboxylate
SMILESN#CC1(COC(=O)c2sccc2Br)CCOCC1
InChIInChI=1S/C12H12BrNO3S/c13-9-1-6-18-10(9)11(15)17-8-12(7-14)2-4-16-5-3-12/h1,6H,2-5,8H2
InChIKeyOVHUFAZPLCBDQQ-UHFFFAOYSA-N
XLogP2.99
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyanooxan-4-yl)methyl 3-bromothiophene-2-carboxylate?
The IUPAC name of (4-cyanooxan-4-yl)methyl 3-bromothiophene-2-carboxylate (CID 86785613) is (4-cyanooxan-4-yl)methyl 3-bromothiophene-2-carboxylate.
What is the SMILES notation for (4-cyanooxan-4-yl)methyl 3-bromothiophene-2-carboxylate?
The canonical SMILES for (4-cyanooxan-4-yl)methyl 3-bromothiophene-2-carboxylate is N#CC1(COC(=O)c2sccc2Br)CCOCC1.
What is the InChIKey of (4-cyanooxan-4-yl)methyl 3-bromothiophene-2-carboxylate?
The InChIKey is OVHUFAZPLCBDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3S/c13-9-1-6-18-10(9)11(15)17-8-12(7-14)2-4-16-5-3-12/h1,6H,2-5,8H2.
What are the key properties of (4-cyanooxan-4-yl)methyl 3-bromothiophene-2-carboxylate?
(4-cyanooxan-4-yl)methyl 3-bromothiophene-2-carboxylate has a molecular weight of 330.20 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanooxan-4-yl)methyl 3-bromothiophene-2-carboxylate is sourced from PubChem (CID 86785613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).