but-3-yn-2-yl N-(3-chlorophenyl)carbamate

C11H10ClNO2 — CID 16073

IUPACbut-3-yn-2-yl N-(3-chlorophenyl)carbamate
SMILESC#CC(C)OC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C11H10ClNO2/c1-3-8(2)15-11(14)13-10-6-4-5-9(12)7-10/h1,4-8H,2H3,(H,13,14)
InChIKeyULBXWWGWDPVHAO-UHFFFAOYSA-N
MW223.66 g/mol
LogP2.91
Rot. Bonds2

About but-3-yn-2-yl N-(3-chlorophenyl)carbamate

but-3-yn-2-yl N-(3-chlorophenyl)carbamate (PubChem CID 16073) has the molecular formula C11H10ClNO2 and a molecular weight of 223.66 g/mol. Its IUPAC name is but-3-yn-2-yl N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Namebut-3-yn-2-yl N-(3-chlorophenyl)carbamate
PubChem CID16073
Molecular FormulaC11H10ClNO2
Molecular Weight223.66 g/mol
Exact Mass223.04
IUPAC Namebut-3-yn-2-yl N-(3-chlorophenyl)carbamate
SMILESC#CC(C)OC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C11H10ClNO2/c1-3-8(2)15-11(14)13-10-6-4-5-9(12)7-10/h1,4-8H,2H3,(H,13,14)
InChIKeyULBXWWGWDPVHAO-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.66
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze but-3-yn-2-yl N-(3-chlorophenyl)carbamate 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 but-3-yn-2-yl N-(3-chlorophenyl)carbamate?
The IUPAC name of but-3-yn-2-yl N-(3-chlorophenyl)carbamate (CID 16073) is but-3-yn-2-yl N-(3-chlorophenyl)carbamate.
What is the SMILES notation for but-3-yn-2-yl N-(3-chlorophenyl)carbamate?
The canonical SMILES for but-3-yn-2-yl N-(3-chlorophenyl)carbamate is C#CC(C)OC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of but-3-yn-2-yl N-(3-chlorophenyl)carbamate?
The InChIKey is ULBXWWGWDPVHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c1-3-8(2)15-11(14)13-10-6-4-5-9(12)7-10/h1,4-8H,2H3,(H,13,14).
What are the key properties of but-3-yn-2-yl N-(3-chlorophenyl)carbamate?
but-3-yn-2-yl N-(3-chlorophenyl)carbamate has a molecular weight of 223.66 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-2-yl N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 16073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).