Ethyl 1-isocyanocyclohexanecarboxylate

CAT: 0127-OR905924-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-OR905924-01Size:50 mg

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CAS Number

97846-69-0

MDL Number

MFCD02664648

Purity

95%

Smiles

CCOC(=O)C1(CCCCC1)[N+]#[C-]

Chemical Information

Ethyl 1-isocyanocyclohexanecarboxylate

CAS Number	97846-69-0
PubChem CID	4213438
IUPAC Name	ethyl 1-isocyanocyclohexane-1-carboxylate
Molecular Formula	C10H15NO2
Molecular Weight	181.23
XLogP	2
Topological Polar Surface Area	30.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	233

SMILES

CCOC(=O)C1(CCCCC1)[N+]#[C-]

InChI

InChI=1S/C10H15NO2/c1-3-13-9(12)10(11-2)7-5-4-6-8-10/h3-8H2,1H3

InChIKey

SMWFSZZMKYXJQU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 97846-69-0

CID: 4213438

Formula: C10H15NO2

MW: 181.23

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	181.23
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	181.110278721
Monoisotopic Mass	181.110278721
Topological Polar Surface Area	30.7 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	233
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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