Cyclopentyl Isocyanate

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CAS Number

4747-71-1

Synonyms

Isocyanatocyclopentane

Purity

99%

Smiles

C1CCC(C1)N=C=O

Chemical Information

Cyclopentyl Isocyanate

CAS Number	4747-71-1
PubChem CID	643500
IUPAC Name	isocyanatocyclopentane
Molecular Formula	C6H9NO
Molecular Weight	111.14
XLogP	2.2
Topological Polar Surface Area	29.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	8
Formal Charge	0
Complexity	110

SMILES

C1CCC(C1)N=C=O

InChI

InChI=1S/C6H9NO/c8-5-7-6-3-1-2-4-6/h6H,1-4H2

InChIKey

CZALJDQHONFVFU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4747-71-1

CID: 643500

Formula: C6H9NO

MW: 111.14

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	111.14
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	111.068413911
Monoisotopic Mass	111.068413911
Topological Polar Surface Area	29.4 Å²
Heavy Atom Count	8
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
OR1044013-01	Cyclohexanemethyl isocyanate
OR1023381-01	Allyl Isocyanate
OR1075226-01	Chlorosulfonyl isocyanate
OR11236-01	Phenylethyl isocyanate
OR1027418-01	Pentyl Isocyanate
OR450131-01	Cyclopropanecarbonyl isocyanate
OR30456-01	Benzyl isocyanate
OR912716	Benzoyl isocyanate
OR72519-01	Triallyl isocyanate
OR1064871-01	1-Cyclopentyl-1-tosylmethyl isocyanide

Catalog	Name
sc-234478	Cyclopentyl isocyanate
FC166324-01	Cyclopropyl isocyanate
FB09450-01	Benzoyl isocyanate
165918-01	Phenyl Isocyanate
468233-01	Trimethylsilyl isocyanate
468058-01	Trichloroacetyl Isocyanate
452527-01	Isobutyl Isocyanate
448558-01	Ethoxycarbonyl Isocyanate
JH688587	TETRADECYL ISOCYANATE
TRC-C380185-10G	Chlorsulfonyl Isocyanate