2-Methylenebutanenitrile

CAT: 0127-OR1050959-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1050959-01Size:100 mg

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CAS Number

1647-11-6

MDL Number

MFCD31616274

Purity

95%

Smiles

CCC(C#N)=C

Chemical Information

2-Ethylacrylonitrile

2-ethylacrylonitrile has been reported in Brassica napus and Brassica rapa with data available.

CAS Number	1647-11-6
PubChem CID	519271
IUPAC Name	2-methylidenebutanenitrile
Molecular Formula	C5H7N
Molecular Weight	81.12
XLogP	1.4
Topological Polar Surface Area	23.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	6
Formal Charge	0
Complexity	93

SMILES

CCC(=C)C#N

InChI

InChI=1S/C5H7N/c1-3-5(2)4-6/h2-3H2,1H3

InChIKey

TVONJMOVBKMLOM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1647-11-6

CID: 519271

Formula: C5H7N

MW: 81.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	81.12
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	81.057849228
Monoisotopic Mass	81.057849228
Topological Polar Surface Area	23.8 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	93.8
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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