2-(4-bromothiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile

C11H13BrN2OS — CID 61346986

IUPAC2-(4-bromothiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile
SMILESN#CC(NCC1CCCO1)c1cc(Br)cs1
InChIInChI=1S/C11H13BrN2OS/c12-8-4-11(16-7-8)10(5-13)14-6-9-2-1-3-15-9/h4,7,9-10,14H,1-3,6H2
InChIKeyGOODYWDZDSJRHC-UHFFFAOYSA-N
MW301.21 g/mol
LogP2.84
Rot. Bonds4

About 2-(4-bromothiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile

2-(4-bromothiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile (PubChem CID 61346986) has the molecular formula C11H13BrN2OS and a molecular weight of 301.21 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile
PubChem CID61346986
Molecular FormulaC11H13BrN2OS
Molecular Weight301.21 g/mol
Exact Mass299.99
IUPAC Name2-(4-bromothiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile
SMILESN#CC(NCC1CCCO1)c1cc(Br)cs1
InChIInChI=1S/C11H13BrN2OS/c12-8-4-11(16-7-8)10(5-13)14-6-9-2-1-3-15-9/h4,7,9-10,14H,1-3,6H2
InChIKeyGOODYWDZDSJRHC-UHFFFAOYSA-N
XLogP2.84
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 107167128
2-(4-bromothiophen-2-yl)-2-(oxolan-2-ylmethylamino)ethanol
CID 61347967
1-(4-bromothiophen-2-yl)-N-(oxan-2-ylmethyl)ethanamine
CID 107167331
2-(5-ethylthiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 55062169
1-(4-bromothiophen-2-yl)-N-[2-(oxolan-2-yl)ethyl]ethanamine
CID 107167237
2-(4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 60697164
2-(3,4-dihydroxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 54887336
2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile
CID 61345805
1-(4-bromothiophen-2-yl)-4-(oxolan-2-yl)butan-1-amine
CID 65164817
1-(4-bromothiophen-2-yl)-N-[2-(oxan-2-yl)ethyl]ethanamine
CID 107167829
2-(3,4-dimethoxyphenyl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 61006052
2-(oxolan-2-ylmethylamino)-2-pyridin-3-ylacetonitrile
CID 61005449

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile?
The IUPAC name of 2-(4-bromothiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile (CID 61346986) is 2-(4-bromothiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile is N#CC(NCC1CCCO1)c1cc(Br)cs1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile?
The InChIKey is GOODYWDZDSJRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2OS/c12-8-4-11(16-7-8)10(5-13)14-6-9-2-1-3-15-9/h4,7,9-10,14H,1-3,6H2.
What are the key properties of 2-(4-bromothiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile?
2-(4-bromothiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile has a molecular weight of 301.21 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile is sourced from PubChem (CID 61346986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).