3-Cyanopropanoic acid

CAT: 0926-FC139540-01Size: 1000 mgDry Ice: NoHazardous: No

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CAT#:0926-FC139540-01Size:1000 mg

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CAS Number

16051-87-9

MDL Number

MFCD00233974

Smiles

C (CC (=O) O) C#N

Molecular Formula

C4H5NO2

Molecular Weight

99.09 g/mol

Controlled

Chemical Information

3-Cyanopropanoic acid

CAS Number	16051-87-9
PubChem CID	263086
IUPAC Name	3-cyanopropanoic acid
Molecular Formula	C4H5NO2
Molecular Weight	99.09
XLogP	-0.6
Topological Polar Surface Area	61.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	7
Formal Charge	0
Complexity	110

SMILES

C(CC(=O)O)C#N

InChI

InChI=1S/C4H5NO2/c5-3-1-2-4(6)7/h1-2H2,(H,6,7)

InChIKey

BXYQHDXDCJQOFD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 16051-87-9

CID: 263086

Formula: C4H5NO2

MW: 99.09

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	99.09
XLogP3	-0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	99.032028402
Monoisotopic Mass	99.032028402
Topological Polar Surface Area	61.1 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	110
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

Catalog	Name
LYB31803-01	3-Amino-2-cyanopropanoic acid
FC166909-01	3-Cyanopropionic acid methyl ester
FAA96183-01	3,3-oxydipropanoic acid
DAA17774-01	3,3-Dimethylpentanoic acid
CAA36661-01	3,3-Difluorobutanoic acid
RLC35226-01	3,3-Dicyclobutylpropanoic acid
FD79195-01	3,3-Difluoropentanedioic Acid
FD33667-01	3,3-Diphenylpropionic acid
IWC69923-01	3,3-Difluoropentanoic acid
KAC89705	3,3-difluorocyclopentanecarboxylic acid

Catalog	Name
425285-01	3-Cyanopropanoic acid
OR17008-01	3-Amino-2-cyanopropanoic acid
JH401807	2-cyanopropanoic acid
422780-01	3- (4-Bromophenyl) -3-cyanopropanoic acid
OR97860	3- (4-Chlorophenyl) -2-cyanopropanoic acid
OR1006285	(S) -2- ((tert-Butoxycarbonyl) amino) -3-cyanopropanoic acid
OR74557-01	(S) -2- ((((9H-Fluoren-9-yl) methoxy) carbonyl) amino) -3-cyanopropanoic acid
34825450-01	3,3',5-Triiodothyroacetic acid, free acid
C7173-500	3,3-Dimethylglutaric acid
TRC-D445368-10MG	3,3-Difluorocyclopentanecarboxylic Acid