Isocyanatocyclopropane

CAT: 0024-sc-358259Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0024-sc-358259Size:250 mg

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CAS Number

4747-72-2

Chemical Information

Isocyanatocyclopropane

CAS Number	4747-72-2
PubChem CID	637659
IUPAC Name	isocyanatocyclopropane
Molecular Formula	C4H5NO
Molecular Weight	83.09
XLogP	1.5
Topological Polar Surface Area	29.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	6
Formal Charge	0
Complexity	89

SMILES

C1CC1N=C=O

InChI

InChI=1S/C4H5NO/c6-3-5-4-1-2-4/h4H,1-2H2

InChIKey

DBBRJAWSDTYYBM-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4747-72-2

CID: 637659

Formula: C4H5NO

MW: 83.09

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	83.09
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	83.037113783
Monoisotopic Mass	83.037113783
Topological Polar Surface Area	29.4 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	89.7
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
I779083	Isocyanatocyclopropane
BDA12649-01	Ethyl 1-isocyanatocyclopropane-1-carboxylate