2-(3-bromothiophen-2-yl)-2-(cyclopropylamino)acetonitrile

C9H9BrN2S — CID 115380529

IUPAC2-(3-bromothiophen-2-yl)-2-(cyclopropylamino)acetonitrile
SMILESN#CC(NC1CC1)c1sccc1Br
InChIInChI=1S/C9H9BrN2S/c10-7-3-4-13-9(7)8(5-11)12-6-1-2-6/h3-4,6,8,12H,1-2H2
InChIKeyLMHMSRMQURFCLD-UHFFFAOYSA-N
MW257.16 g/mol
LogP2.83
Rot. Bonds3

About 2-(3-bromothiophen-2-yl)-2-(cyclopropylamino)acetonitrile

2-(3-bromothiophen-2-yl)-2-(cyclopropylamino)acetonitrile (PubChem CID 115380529) has the molecular formula C9H9BrN2S and a molecular weight of 257.16 g/mol. Its IUPAC name is 2-(3-bromothiophen-2-yl)-2-(cyclopropylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-bromothiophen-2-yl)-2-(cyclopropylamino)acetonitrile
PubChem CID115380529
Molecular FormulaC9H9BrN2S
Molecular Weight257.16 g/mol
Exact Mass255.97
IUPAC Name2-(3-bromothiophen-2-yl)-2-(cyclopropylamino)acetonitrile
SMILESN#CC(NC1CC1)c1sccc1Br
InChIInChI=1S/C9H9BrN2S/c10-7-3-4-13-9(7)8(5-11)12-6-1-2-6/h3-4,6,8,12H,1-2H2
InChIKeyLMHMSRMQURFCLD-UHFFFAOYSA-N
XLogP2.83
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromothiophen-2-yl)-2-(cyclopropylamino)acetonitrile?
The IUPAC name of 2-(3-bromothiophen-2-yl)-2-(cyclopropylamino)acetonitrile (CID 115380529) is 2-(3-bromothiophen-2-yl)-2-(cyclopropylamino)acetonitrile.
What is the SMILES notation for 2-(3-bromothiophen-2-yl)-2-(cyclopropylamino)acetonitrile?
The canonical SMILES for 2-(3-bromothiophen-2-yl)-2-(cyclopropylamino)acetonitrile is N#CC(NC1CC1)c1sccc1Br.
What is the InChIKey of 2-(3-bromothiophen-2-yl)-2-(cyclopropylamino)acetonitrile?
The InChIKey is LMHMSRMQURFCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2S/c10-7-3-4-13-9(7)8(5-11)12-6-1-2-6/h3-4,6,8,12H,1-2H2.
What are the key properties of 2-(3-bromothiophen-2-yl)-2-(cyclopropylamino)acetonitrile?
2-(3-bromothiophen-2-yl)-2-(cyclopropylamino)acetonitrile has a molecular weight of 257.16 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromothiophen-2-yl)-2-(cyclopropylamino)acetonitrile is sourced from PubChem (CID 115380529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).