(1-ethynyl-2-hydroxycyclohexyl) carbamate

C9H13NO3 — CID 45092421

IUPAC(1-ethynyl-2-hydroxycyclohexyl) carbamate
SMILESC#CC1(OC(N)=O)CCCCC1O
InChIInChI=1S/C9H13NO3/c1-2-9(13-8(10)12)6-4-3-5-7(9)11/h1,7,11H,3-6H2,(H2,10,12)
InChIKeyMNQJMGOUKMSDLW-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.39
Rot. Bonds1

About (1-ethynyl-2-hydroxycyclohexyl) carbamate

(1-ethynyl-2-hydroxycyclohexyl) carbamate (PubChem CID 45092421) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (1-ethynyl-2-hydroxycyclohexyl) carbamate.

Molecular Properties

Compound Name(1-ethynyl-2-hydroxycyclohexyl) carbamate
PubChem CID45092421
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(1-ethynyl-2-hydroxycyclohexyl) carbamate
SMILESC#CC1(OC(N)=O)CCCCC1O
InChIInChI=1S/C9H13NO3/c1-2-9(13-8(10)12)6-4-3-5-7(9)11/h1,7,11H,3-6H2,(H2,10,12)
InChIKeyMNQJMGOUKMSDLW-UHFFFAOYSA-N
XLogP0.39
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethynyl-2-hydroxycyclohexyl) carbamate?
The IUPAC name of (1-ethynyl-2-hydroxycyclohexyl) carbamate (CID 45092421) is (1-ethynyl-2-hydroxycyclohexyl) carbamate.
What is the SMILES notation for (1-ethynyl-2-hydroxycyclohexyl) carbamate?
The canonical SMILES for (1-ethynyl-2-hydroxycyclohexyl) carbamate is C#CC1(OC(N)=O)CCCCC1O.
What is the InChIKey of (1-ethynyl-2-hydroxycyclohexyl) carbamate?
The InChIKey is MNQJMGOUKMSDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-9(13-8(10)12)6-4-3-5-7(9)11/h1,7,11H,3-6H2,(H2,10,12).
What are the key properties of (1-ethynyl-2-hydroxycyclohexyl) carbamate?
(1-ethynyl-2-hydroxycyclohexyl) carbamate has a molecular weight of 183.21 g/mol, XLogP of 0.39, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethynyl-2-hydroxycyclohexyl) carbamate is sourced from PubChem (CID 45092421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).