[1-(cyanomethyl)cyclopropyl]methyl 3-bromothiophene-2-carboxylate

C11H10BrNO2S — CID 71987576

IUPAC[1-(cyanomethyl)cyclopropyl]methyl 3-bromothiophene-2-carboxylate
SMILESN#CCC1(COC(=O)c2sccc2Br)CC1
InChIInChI=1S/C11H10BrNO2S/c12-8-1-6-16-9(8)10(14)15-7-11(2-3-11)4-5-13/h1,6H,2-4,7H2
InChIKeySBLSOBQRANKXKW-UHFFFAOYSA-N
MW300.18 g/mol
LogP3.36
Rot. Bonds4

About [1-(cyanomethyl)cyclopropyl]methyl 3-bromothiophene-2-carboxylate

[1-(cyanomethyl)cyclopropyl]methyl 3-bromothiophene-2-carboxylate (PubChem CID 71987576) has the molecular formula C11H10BrNO2S and a molecular weight of 300.18 g/mol. Its IUPAC name is [1-(cyanomethyl)cyclopropyl]methyl 3-bromothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(cyanomethyl)cyclopropyl]methyl 3-bromothiophene-2-carboxylate
PubChem CID71987576
Molecular FormulaC11H10BrNO2S
Molecular Weight300.18 g/mol
Exact Mass298.96
IUPAC Name[1-(cyanomethyl)cyclopropyl]methyl 3-bromothiophene-2-carboxylate
SMILESN#CCC1(COC(=O)c2sccc2Br)CC1
InChIInChI=1S/C11H10BrNO2S/c12-8-1-6-16-9(8)10(14)15-7-11(2-3-11)4-5-13/h1,6H,2-4,7H2
InChIKeySBLSOBQRANKXKW-UHFFFAOYSA-N
XLogP3.36
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-bromothiophene-2-carboxylate
CID 12079023
Ethyl cyanothiolformate
CID 129719067
Cyclopropylmethyl 3-bromothiophene-2-carboxylate
CID 20325055
Ethyl 2-bromo-5-cyanothiophene-3-carboxylate
CID 131286439
Ethyl 5-bromo-2-cyanothiophene-3-carboxylate
CID 131421934
Ethane;methyl 3-bromothiophene-2-carboxylate
CID 143324658
Ethenyl 3-(cyanomethyl)thiophene-2-carboxylate
CID 163729049
Methyl 3-(1-cyanocyclopropyl)thiophene-2-carboxylate
CID 165842606
2-Ethylhexyl 3-bromothiophene-2-carboxylate
CID 172709274
Butanoyl 3-bromothiophene-2-carboxylate
CID 174696523
Isopropyl 3-bromothiophene-2-carboxylate
CID 60979537
Propyl 3-bromothiophene-2-carboxylate
CID 61236355

Frequently Asked Questions

What is the IUPAC name of [1-(cyanomethyl)cyclopropyl]methyl 3-bromothiophene-2-carboxylate?
The IUPAC name of [1-(cyanomethyl)cyclopropyl]methyl 3-bromothiophene-2-carboxylate (CID 71987576) is [1-(cyanomethyl)cyclopropyl]methyl 3-bromothiophene-2-carboxylate.
What is the SMILES notation for [1-(cyanomethyl)cyclopropyl]methyl 3-bromothiophene-2-carboxylate?
The canonical SMILES for [1-(cyanomethyl)cyclopropyl]methyl 3-bromothiophene-2-carboxylate is N#CCC1(COC(=O)c2sccc2Br)CC1.
What is the InChIKey of [1-(cyanomethyl)cyclopropyl]methyl 3-bromothiophene-2-carboxylate?
The InChIKey is SBLSOBQRANKXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO2S/c12-8-1-6-16-9(8)10(14)15-7-11(2-3-11)4-5-13/h1,6H,2-4,7H2.
What are the key properties of [1-(cyanomethyl)cyclopropyl]methyl 3-bromothiophene-2-carboxylate?
[1-(cyanomethyl)cyclopropyl]methyl 3-bromothiophene-2-carboxylate has a molecular weight of 300.18 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyanomethyl)cyclopropyl]methyl 3-bromothiophene-2-carboxylate is sourced from PubChem (CID 71987576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).