7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole

C12H10N2O2 — CID 117305277

IUPAC7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole
SMILESCc1noc2c(C3(N=C=O)CC3)cccc12
InChIInChI=1S/C12H10N2O2/c1-8-9-3-2-4-10(11(9)16-14-8)12(5-6-12)13-7-15/h2-4H,5-6H2,1H3
InChIKeyGQJUKIRXCOCNSO-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.46
Rot. Bonds2

About 7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole

7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole (PubChem CID 117305277) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole.

Molecular Properties

Compound Name7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole
PubChem CID117305277
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole
SMILESCc1noc2c(C3(N=C=O)CC3)cccc12
InChIInChI=1S/C12H10N2O2/c1-8-9-3-2-4-10(11(9)16-14-8)12(5-6-12)13-7-15/h2-4H,5-6H2,1H3
InChIKeyGQJUKIRXCOCNSO-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
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

7-(1-isocyanatocyclopentyl)-3-methyl-1-benzofuran
CID 117355279
7-isocyanato-3-methyl-1,2-benzoxazole
CID 83914679
4-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzothiazole
CID 117332709
3-methyl-7-(2-methylpyrrolidin-2-yl)-1,2-benzoxazole
CID 117308417
4-(1-isocyanatocyclopropyl)-3-methyl-2H-indazole
CID 117303985
4-(1-isocyanatocyclopropyl)-2-methyl-1H-benzimidazole
CID 117303990
7-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one
CID 117370122
3-(1-isocyanatocyclopropyl)-1-benzofuran
CID 84775191
1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923
3-chloro-7-(1-isocyanatocyclopentyl)-2H-indazole
CID 117409145
1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
CID 117290193
1-[(3-methyl-1,2-benzoxazol-7-yl)methyl]cyclopropan-1-ol
CID 117291575

Frequently Asked Questions

What is the IUPAC name of 7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole?
The IUPAC name of 7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole (CID 117305277) is 7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole.
What is the SMILES notation for 7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole?
The canonical SMILES for 7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole is Cc1noc2c(C3(N=C=O)CC3)cccc12.
What is the InChIKey of 7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole?
The InChIKey is GQJUKIRXCOCNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-8-9-3-2-4-10(11(9)16-14-8)12(5-6-12)13-7-15/h2-4H,5-6H2,1H3.
What are the key properties of 7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole?
7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole has a molecular weight of 214.22 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-isocyanatocyclopropyl)-3-methyl-1,2-benzoxazole is sourced from PubChem (CID 117305277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).