(4-ethynylcyclohexyl)carbamic acid

C9H13NO2 — CID 90421089

IUPAC(4-ethynylcyclohexyl)carbamic acid
SMILESC#CC1CCC(NC(=O)O)CC1
InChIInChI=1S/C9H13NO2/c1-2-7-3-5-8(6-4-7)10-9(11)12/h1,7-8,10H,3-6H2,(H,11,12)
InChIKeyKMHVKGDIWKSJFI-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.45
Rot. Bonds1

About (4-ethynylcyclohexyl)carbamic acid

(4-ethynylcyclohexyl)carbamic acid (PubChem CID 90421089) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (4-ethynylcyclohexyl)carbamic acid.

Molecular Properties

Compound Name(4-ethynylcyclohexyl)carbamic acid
PubChem CID90421089
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(4-ethynylcyclohexyl)carbamic acid
SMILESC#CC1CCC(NC(=O)O)CC1
InChIInChI=1S/C9H13NO2/c1-2-7-3-5-8(6-4-7)10-9(11)12/h1,7-8,10H,3-6H2,(H,11,12)
InChIKeyKMHVKGDIWKSJFI-UHFFFAOYSA-N
XLogP1.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4-ethynylcyclohexyl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-ethynylcyclohexyl)carbamic acid?
The IUPAC name of (4-ethynylcyclohexyl)carbamic acid (CID 90421089) is (4-ethynylcyclohexyl)carbamic acid.
What is the SMILES notation for (4-ethynylcyclohexyl)carbamic acid?
The canonical SMILES for (4-ethynylcyclohexyl)carbamic acid is C#CC1CCC(NC(=O)O)CC1.
What is the InChIKey of (4-ethynylcyclohexyl)carbamic acid?
The InChIKey is KMHVKGDIWKSJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-7-3-5-8(6-4-7)10-9(11)12/h1,7-8,10H,3-6H2,(H,11,12).
What are the key properties of (4-ethynylcyclohexyl)carbamic acid?
(4-ethynylcyclohexyl)carbamic acid has a molecular weight of 167.21 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynylcyclohexyl)carbamic acid is sourced from PubChem (CID 90421089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).