4-(1-isocyanatocyclobutyl)-1,2-benzoxazole

C12H10N2O2 — CID 117305314

IUPAC4-(1-isocyanatocyclobutyl)-1,2-benzoxazole
SMILESO=C=NC1(c2cccc3oncc23)CCC1
InChIInChI=1S/C12H10N2O2/c15-8-13-12(5-2-6-12)10-3-1-4-11-9(10)7-14-16-11/h1,3-4,7H,2,5-6H2
InChIKeyDZHQWSZZYXBZJT-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.54
Rot. Bonds2

About 4-(1-isocyanatocyclobutyl)-1,2-benzoxazole

4-(1-isocyanatocyclobutyl)-1,2-benzoxazole (PubChem CID 117305314) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 4-(1-isocyanatocyclobutyl)-1,2-benzoxazole.

Molecular Properties

Compound Name4-(1-isocyanatocyclobutyl)-1,2-benzoxazole
PubChem CID117305314
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name4-(1-isocyanatocyclobutyl)-1,2-benzoxazole
SMILESO=C=NC1(c2cccc3oncc23)CCC1
InChIInChI=1S/C12H10N2O2/c15-8-13-12(5-2-6-12)10-3-1-4-11-9(10)7-14-16-11/h1,3-4,7H,2,5-6H2
InChIKeyDZHQWSZZYXBZJT-UHFFFAOYSA-N
XLogP2.54
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

3-(1-isocyanatocyclobutyl)-2-methylsulfanylphenol
CID 117342586
1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117334412
7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran
CID 117355279
3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole
CID 117409145
6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117364803
2-[1-(1,2-benzoxazol-4-yl)cyclopropyl]acetic acid
CID 84785120
2-(1-isocyanatocyclobutyl)benzonitrile
CID 117287817
N-[2-hydroxy-6-(1-isocyanatocyclopentyl)phenyl]acetamide
CID 117404811
7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole
CID 117305277
1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
CID 117407453
7-(1-isocyanatocyclopentyl)-2-methyl-1,3-benzothiazole
CID 117399672
1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene
CID 117413329

Frequently Asked Questions

What is the IUPAC name of 4-(1-isocyanatocyclobutyl)-1,2-benzoxazole?
The IUPAC name of 4-(1-isocyanatocyclobutyl)-1,2-benzoxazole (CID 117305314) is 4-(1-isocyanatocyclobutyl)-1,2-benzoxazole.
What is the SMILES notation for 4-(1-isocyanatocyclobutyl)-1,2-benzoxazole?
The canonical SMILES for 4-(1-isocyanatocyclobutyl)-1,2-benzoxazole is O=C=NC1(c2cccc3oncc23)CCC1.
What is the InChIKey of 4-(1-isocyanatocyclobutyl)-1,2-benzoxazole?
The InChIKey is DZHQWSZZYXBZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c15-8-13-12(5-2-6-12)10-3-1-4-11-9(10)7-14-16-11/h1,3-4,7H,2,5-6H2.
What are the key properties of 4-(1-isocyanatocyclobutyl)-1,2-benzoxazole?
4-(1-isocyanatocyclobutyl)-1,2-benzoxazole has a molecular weight of 214.22 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-isocyanatocyclobutyl)-1,2-benzoxazole is sourced from PubChem (CID 117305314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).