6-(1-isocyanatocyclopropyl)-1,2-benzoxazole

C11H8N2O2 — CID 117289145

IUPAC6-(1-isocyanatocyclopropyl)-1,2-benzoxazole
SMILESO=C=NC1(c2ccc3cnoc3c2)CC1
InChIInChI=1S/C11H8N2O2/c14-7-12-11(3-4-11)9-2-1-8-6-13-15-10(8)5-9/h1-2,5-6H,3-4H2
InChIKeyFPTDPGFFXFTBDF-UHFFFAOYSA-N
MW200.20 g/mol
LogP2.15
Rot. Bonds2

About 6-(1-isocyanatocyclopropyl)-1,2-benzoxazole

6-(1-isocyanatocyclopropyl)-1,2-benzoxazole (PubChem CID 117289145) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 6-(1-isocyanatocyclopropyl)-1,2-benzoxazole.

Molecular Properties

Compound Name6-(1-isocyanatocyclopropyl)-1,2-benzoxazole
PubChem CID117289145
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name6-(1-isocyanatocyclopropyl)-1,2-benzoxazole
SMILESO=C=NC1(c2ccc3cnoc3c2)CC1
InChIInChI=1S/C11H8N2O2/c14-7-12-11(3-4-11)9-2-1-8-6-13-15-10(8)5-9/h1-2,5-6H,3-4H2
InChIKeyFPTDPGFFXFTBDF-UHFFFAOYSA-N
XLogP2.15
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 52.15
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

6-(1-methylcyclopentyl)-1,2-benzoxazole
CID 166997673
6-(1-isocyanatocyclopentyl)isoquinoline
CID 117349317
6-(1-isocyanatocyclopropyl)-2-propan-2-yl-1H-benzimidazole
CID 117355348
6-(1-isocyanatocyclobutyl)isoquinoline
CID 117322023
7-(1-isocyanatocyclobutyl)isoquinoline
CID 117322019
5-(1-isocyanatocyclopropyl)-2H-benzotriazole
CID 117289189
5-(1-isocyanatocyclopentyl)-2,3-dihydro-1H-indene
CID 117327358
5-(1-isocyanatocyclopentyl)-2-(trifluoromethyl)-1-benzofuran
CID 117475815
4-(1-isocyanatocyclobutyl)-1,2-benzoxazole
CID 117305314
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849
6-(1-isocyanatocyclobutyl)-1,3-benzoxathiol-2-one
CID 117370123
7-(1-isocyanatocyclopropyl)-2,2-dimethyl-3,4-dihydrochromene
CID 117360106

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclopropyl)-1,2-benzoxazole?
The IUPAC name of 6-(1-isocyanatocyclopropyl)-1,2-benzoxazole (CID 117289145) is 6-(1-isocyanatocyclopropyl)-1,2-benzoxazole.
What is the SMILES notation for 6-(1-isocyanatocyclopropyl)-1,2-benzoxazole?
The canonical SMILES for 6-(1-isocyanatocyclopropyl)-1,2-benzoxazole is O=C=NC1(c2ccc3cnoc3c2)CC1.
What is the InChIKey of 6-(1-isocyanatocyclopropyl)-1,2-benzoxazole?
The InChIKey is FPTDPGFFXFTBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c14-7-12-11(3-4-11)9-2-1-8-6-13-15-10(8)5-9/h1-2,5-6H,3-4H2.
What are the key properties of 6-(1-isocyanatocyclopropyl)-1,2-benzoxazole?
6-(1-isocyanatocyclopropyl)-1,2-benzoxazole has a molecular weight of 200.20 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-isocyanatocyclopropyl)-1,2-benzoxazole is sourced from PubChem (CID 117289145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).