(1-ethynylcyclohexyl) carbamate

C9H13NO2 — CID 3284

💊View drug profile → ethinamate
IUPAC(1-ethynylcyclohexyl) carbamate
SMILESC#CC1(OC(N)=O)CCCCC1
InChIInChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)
InChIKeyGXRZIMHKGDIBEW-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.42
Rot. Bonds1

About (1-ethynylcyclohexyl) carbamate

(1-ethynylcyclohexyl) carbamate (PubChem CID 3284) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (1-ethynylcyclohexyl) carbamate.

Molecular Properties

Compound Name(1-ethynylcyclohexyl) carbamate
PubChem CID3284
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(1-ethynylcyclohexyl) carbamate
SMILESC#CC1(OC(N)=O)CCCCC1
InChIInChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)
InChIKeyGXRZIMHKGDIBEW-UHFFFAOYSA-N
XLogP1.42
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Cyclohexanol, 1-(2-propyn-1-yl)-, 1-carbamate
CID 9661
Carbamic acid, (aminocarbonyl)-, 1-ethynylcyclohexyl ester
CID 11231
Carbamic acid, 3,5-dimethyl-1-ethynylcyclohexyl ester
CID 44936
1-Cyclohexylprop-2-yn-1-yl hydrogen carbonimidate
CID 218955
Carbamic acid;1-ethynylcyclohexan-1-ol
CID 85606487
(1-Methylcyclohexyl) carbamate
CID 12129074
(1-Prop-1-ynylcyclohexyl) carbamate
CID 23616822
[1-(3-Iodoprop-2-ynyl)cyclohexyl] carbamate
CID 53810435
2-Methylhept-6-yn-2-yl carbamate
CID 87476391
(3-Iodo-1-prop-2-ynylcyclohexyl) carbamate
CID 87570148
(3-Ethynylcyclohexyl) carbamate
CID 90412410
(1-Ethynylcyclopentyl) carbamate
CID 92012374

Frequently Asked Questions

What is the IUPAC name of (1-ethynylcyclohexyl) carbamate?
The IUPAC name of (1-ethynylcyclohexyl) carbamate (CID 3284) is (1-ethynylcyclohexyl) carbamate.
What is the SMILES notation for (1-ethynylcyclohexyl) carbamate?
The canonical SMILES for (1-ethynylcyclohexyl) carbamate is C#CC1(OC(N)=O)CCCCC1.
What is the InChIKey of (1-ethynylcyclohexyl) carbamate?
The InChIKey is GXRZIMHKGDIBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11).
What are the key properties of (1-ethynylcyclohexyl) carbamate?
(1-ethynylcyclohexyl) carbamate has a molecular weight of 167.21 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethynylcyclohexyl) carbamate is sourced from PubChem (CID 3284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).