carbon dioxide;2-ethynyl-1,3-oxazole

C6H3NO3 — CID 159343815

IUPACcarbon dioxide;2-ethynyl-1,3-oxazole
SMILESC#Cc1ncco1.O=C=O
InChIInChI=1S/C5H3NO.CO2/c1-2-5-6-3-4-7-5;2-1-3/h1,3-4H;
InChIKeyLGLTZJXKRZTUOR-UHFFFAOYSA-N
MW137.09 g/mol
LogP0.07
Rot. Bonds

About carbon dioxide;2-ethynyl-1,3-oxazole

carbon dioxide;2-ethynyl-1,3-oxazole (PubChem CID 159343815) has the molecular formula C6H3NO3 and a molecular weight of 137.09 g/mol. Its IUPAC name is carbon dioxide;2-ethynyl-1,3-oxazole.

Molecular Properties

Compound Namecarbon dioxide;2-ethynyl-1,3-oxazole
PubChem CID159343815
Molecular FormulaC6H3NO3
Molecular Weight137.09 g/mol
Exact Mass137.01
IUPAC Namecarbon dioxide;2-ethynyl-1,3-oxazole
SMILESC#Cc1ncco1.O=C=O
InChIInChI=1S/C5H3NO.CO2/c1-2-5-6-3-4-7-5;2-1-3/h1,3-4H;
InChIKeyLGLTZJXKRZTUOR-UHFFFAOYSA-N
XLogP0.07
TPSA60.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.09
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze carbon dioxide;2-ethynyl-1,3-oxazole with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(1,3-oxazol-2-yl)ethynyl]-1,3-oxazole
CID 90278010
2-(3-methylbut-1-ynyl)-1,3-oxazole
CID 59202108
2-ethynyl-1,3-oxazol-5-amine
CID 130055354
2-(1,3-oxazol-2-yl)ethynyl-tri(propan-2-yl)silane
CID 135075382
2-methyliodanuidyl-1,3-oxazole
CID 147833148
2-phosphoroso-1,3-oxazole
CID 174296677
2-isothiocyanato-1,3-oxazole
CID 23062290
1,3-oxazole-2-sulfonamide
CID 54424983
1-(1,3-oxazol-2-yl)cyclopropane-1-carboxylic acid
CID 82595098
7-ethynylpyrido[2,3-b][1,4]oxazin-3-one
CID 156762822
(1,3-oxazol-2-ylamino)methylphosphonic acid
CID 57259802
4-ethynyl-2-methylsulfonylpyridine
CID 23436956

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-ethynyl-1,3-oxazole?
The IUPAC name of carbon dioxide;2-ethynyl-1,3-oxazole (CID 159343815) is carbon dioxide;2-ethynyl-1,3-oxazole.
What is the SMILES notation for carbon dioxide;2-ethynyl-1,3-oxazole?
The canonical SMILES for carbon dioxide;2-ethynyl-1,3-oxazole is C#Cc1ncco1.O=C=O.
What is the InChIKey of carbon dioxide;2-ethynyl-1,3-oxazole?
The InChIKey is LGLTZJXKRZTUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NO.CO2/c1-2-5-6-3-4-7-5;2-1-3/h1,3-4H;.
What are the key properties of carbon dioxide;2-ethynyl-1,3-oxazole?
carbon dioxide;2-ethynyl-1,3-oxazole has a molecular weight of 137.09 g/mol, XLogP of 0.07, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-ethynyl-1,3-oxazole is sourced from PubChem (CID 159343815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).