prop-2-ynyl N-(1H-imidazol-2-yl)carbamate

C7H7N3O2 — CID 130693105

IUPACprop-2-ynyl N-(1H-imidazol-2-yl)carbamate
SMILESC#CCOC(=O)Nc1ncc[nH]1
InChIInChI=1S/C7H7N3O2/c1-2-5-12-7(11)10-6-8-3-4-9-6/h1,3-4H,5H2,(H2,8,9,10,11)
InChIKeyGOBYVVXZPVYPCF-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.59
Rot. Bonds2

About prop-2-ynyl N-(1H-imidazol-2-yl)carbamate

prop-2-ynyl N-(1H-imidazol-2-yl)carbamate (PubChem CID 130693105) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is prop-2-ynyl N-(1H-imidazol-2-yl)carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-(1H-imidazol-2-yl)carbamate
PubChem CID130693105
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Nameprop-2-ynyl N-(1H-imidazol-2-yl)carbamate
SMILESC#CCOC(=O)Nc1ncc[nH]1
InChIInChI=1S/C7H7N3O2/c1-2-5-12-7(11)10-6-8-3-4-9-6/h1,3-4H,5H2,(H2,8,9,10,11)
InChIKeyGOBYVVXZPVYPCF-UHFFFAOYSA-N
XLogP0.59
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.59
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 prop-2-ynyl N-(1H-imidazol-2-yl)carbamate?
The IUPAC name of prop-2-ynyl N-(1H-imidazol-2-yl)carbamate (CID 130693105) is prop-2-ynyl N-(1H-imidazol-2-yl)carbamate.
What is the SMILES notation for prop-2-ynyl N-(1H-imidazol-2-yl)carbamate?
The canonical SMILES for prop-2-ynyl N-(1H-imidazol-2-yl)carbamate is C#CCOC(=O)Nc1ncc[nH]1.
What is the InChIKey of prop-2-ynyl N-(1H-imidazol-2-yl)carbamate?
The InChIKey is GOBYVVXZPVYPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c1-2-5-12-7(11)10-6-8-3-4-9-6/h1,3-4H,5H2,(H2,8,9,10,11).
What are the key properties of prop-2-ynyl N-(1H-imidazol-2-yl)carbamate?
prop-2-ynyl N-(1H-imidazol-2-yl)carbamate has a molecular weight of 165.15 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-(1H-imidazol-2-yl)carbamate is sourced from PubChem (CID 130693105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).