5-(isocyanomethyl)-1,2-oxazole

C5H4N2O — CID 138967837

IUPAC5-(isocyanomethyl)-1,2-oxazole
SMILES[C-]#[N+]Cc1ccno1
InChIInChI=1S/C5H4N2O/c1-6-4-5-2-3-7-8-5/h2-3H,4H2
InChIKeyKCEZABDCJOJBQR-UHFFFAOYSA-N
MW108.10 g/mol
LogP1.09
Rot. Bonds1

About 5-(isocyanomethyl)-1,2-oxazole

5-(isocyanomethyl)-1,2-oxazole (PubChem CID 138967837) has the molecular formula C5H4N2O and a molecular weight of 108.10 g/mol. Its IUPAC name is 5-(isocyanomethyl)-1,2-oxazole.

Molecular Properties

Compound Name5-(isocyanomethyl)-1,2-oxazole
PubChem CID138967837
Molecular FormulaC5H4N2O
Molecular Weight108.10 g/mol
Exact Mass108.03
IUPAC Name5-(isocyanomethyl)-1,2-oxazole
SMILES[C-]#[N+]Cc1ccno1
InChIInChI=1S/C5H4N2O/c1-6-4-5-2-3-7-8-5/h2-3H,4H2
InChIKeyKCEZABDCJOJBQR-UHFFFAOYSA-N
XLogP1.09
TPSA30.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.10
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Methylisoxazole
CID 79833
1,2-Oxazole-5-carbothioamide
CID 2799515
5-(Trifluoromethyl)isoxazole
CID 4463981
5-(Bromomethyl)-1,2-oxazole
CID 10034903
1,2-Oxazole-5-carbonitrile
CID 11228764
Isoxazole-5-carboxamide
CID 7020483
Isoxazole, 5-ethenyl-
CID 12209481
Isoxazol-5-ylmethanamine hydrochloride
CID 18442593
1-(1,2-Oxazol-5-yl)methanamine
CID 18442594
5-(Fluoromethyl)-1,2-oxazole
CID 19375000
5-(Difluoromethyl)-1,2-oxazole
CID 84647757
5-(Trifluoromethyl)-1,2-oxazole;hydrochloride
CID 176004435

Frequently Asked Questions

What is the IUPAC name of 5-(isocyanomethyl)-1,2-oxazole?
The IUPAC name of 5-(isocyanomethyl)-1,2-oxazole (CID 138967837) is 5-(isocyanomethyl)-1,2-oxazole.
What is the SMILES notation for 5-(isocyanomethyl)-1,2-oxazole?
The canonical SMILES for 5-(isocyanomethyl)-1,2-oxazole is [C-]#[N+]Cc1ccno1.
What is the InChIKey of 5-(isocyanomethyl)-1,2-oxazole?
The InChIKey is KCEZABDCJOJBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O/c1-6-4-5-2-3-7-8-5/h2-3H,4H2.
What are the key properties of 5-(isocyanomethyl)-1,2-oxazole?
5-(isocyanomethyl)-1,2-oxazole has a molecular weight of 108.10 g/mol, XLogP of 1.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isocyanomethyl)-1,2-oxazole is sourced from PubChem (CID 138967837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).