(1E) -1-Nitro-1-butene

CAT: 0127-OR1031054-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR1031054-01Size:100 mg

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CAS Number

27675-37-2

Purity

97%

Smiles

CC/C=C/[N+]([O-])=O

Chemical Information

(1E)-1-nitrobut-1-ene

CAS Number	27675-37-2
PubChem CID	6442144
IUPAC Name	(E)-1-nitrobut-1-ene
Molecular Formula	C4H7NO2
Molecular Weight	101.10
XLogP	1.3
Topological Polar Surface Area	45.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	7
Formal Charge	0
Complexity	82

SMILES

CC/C=C/[N+](=O)[O-]

InChI

InChI=1S/C4H7NO2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3/b4-3+

InChIKey

UTANVCZNJLPXGK-ONEGZZNKSA-N

Chemical Structure

2D Structure

CAS: 27675-37-2

CID: 6442144

Formula: C4H7NO2

MW: 101.10

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	101.10
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	101.047678466
Monoisotopic Mass	101.047678466
Topological Polar Surface Area	45.8 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	82.2
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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