2-(5-bromothiophen-2-yl)-2-(prop-2-ynylamino)acetonitrile

C9H7BrN2S — CID 62354902

IUPAC2-(5-bromothiophen-2-yl)-2-(prop-2-ynylamino)acetonitrile
SMILESC#CCNC(C#N)c1ccc(Br)s1
InChIInChI=1S/C9H7BrN2S/c1-2-5-12-7(6-11)8-3-4-9(10)13-8/h1,3-4,7,12H,5H2
InChIKeyFGYXTOMIIRBAHO-UHFFFAOYSA-N
MW255.14 g/mol
LogP2.30
Rot. Bonds3

About 2-(5-bromothiophen-2-yl)-2-(prop-2-ynylamino)acetonitrile

2-(5-bromothiophen-2-yl)-2-(prop-2-ynylamino)acetonitrile (PubChem CID 62354902) has the molecular formula C9H7BrN2S and a molecular weight of 255.14 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-2-(prop-2-ynylamino)acetonitrile.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-2-(prop-2-ynylamino)acetonitrile
PubChem CID62354902
Molecular FormulaC9H7BrN2S
Molecular Weight255.14 g/mol
Exact Mass253.95
IUPAC Name2-(5-bromothiophen-2-yl)-2-(prop-2-ynylamino)acetonitrile
SMILESC#CCNC(C#N)c1ccc(Br)s1
InChIInChI=1S/C9H7BrN2S/c1-2-5-12-7(6-11)8-3-4-9(10)13-8/h1,3-4,7,12H,5H2
InChIKeyFGYXTOMIIRBAHO-UHFFFAOYSA-N
XLogP2.30
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354695
2-(5-bromothiophen-2-yl)-2-(cycloheptylamino)acetonitrile
CID 61346638
2-(5-bromothiophen-2-yl)-2-(2-fluoroanilino)acetonitrile
CID 61347389
2-bromo-5-hex-5-yn-3-ylthiophene
CID 83935010
2-(4-chlorophenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354503
2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62354299
3-[cyano-(prop-2-ynylamino)methyl]benzonitrile
CID 62354501
2-(5-ethylthiophen-2-yl)-2-(2,2,2-trifluoroethylamino)acetonitrile
CID 62345929
3-(5-bromothiophen-2-yl)-2,2-dimethyl-3-(methylamino)propanenitrile
CID 116955696
3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2,2-dimethylpropanenitrile
CID 116910407
methyl 4-[cyano-(prop-2-ynylamino)methyl]benzoate
CID 55063060
2-(4-chloro-3-fluorophenyl)-2-(prop-2-ynylamino)acetonitrile
CID 62355288

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-2-(prop-2-ynylamino)acetonitrile?
The IUPAC name of 2-(5-bromothiophen-2-yl)-2-(prop-2-ynylamino)acetonitrile (CID 62354902) is 2-(5-bromothiophen-2-yl)-2-(prop-2-ynylamino)acetonitrile.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-2-(prop-2-ynylamino)acetonitrile?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-2-(prop-2-ynylamino)acetonitrile is C#CCNC(C#N)c1ccc(Br)s1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-2-(prop-2-ynylamino)acetonitrile?
The InChIKey is FGYXTOMIIRBAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2S/c1-2-5-12-7(6-11)8-3-4-9(10)13-8/h1,3-4,7,12H,5H2.
What are the key properties of 2-(5-bromothiophen-2-yl)-2-(prop-2-ynylamino)acetonitrile?
2-(5-bromothiophen-2-yl)-2-(prop-2-ynylamino)acetonitrile has a molecular weight of 255.14 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-2-(prop-2-ynylamino)acetonitrile is sourced from PubChem (CID 62354902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).