6-(isocyanatomethyl)-3-methyl-1,2-benzoxazole

C10H8N2O2 — CID 117281046

IUPAC6-(isocyanatomethyl)-3-methyl-1,2-benzoxazole
SMILESCc1noc2cc(CN=C=O)ccc12
InChIInChI=1S/C10H8N2O2/c1-7-9-3-2-8(5-11-6-13)4-10(9)14-12-7/h2-4H,5H2,1H3
InChIKeyMBESYQFYDWTDAO-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.97
Rot. Bonds2

About 6-(isocyanatomethyl)-3-methyl-1,2-benzoxazole

6-(isocyanatomethyl)-3-methyl-1,2-benzoxazole (PubChem CID 117281046) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 6-(isocyanatomethyl)-3-methyl-1,2-benzoxazole.

Molecular Properties

Compound Name6-(isocyanatomethyl)-3-methyl-1,2-benzoxazole
PubChem CID117281046
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name6-(isocyanatomethyl)-3-methyl-1,2-benzoxazole
SMILESCc1noc2cc(CN=C=O)ccc12
InChIInChI=1S/C10H8N2O2/c1-7-9-3-2-8(5-11-6-13)4-10(9)14-12-7/h2-4H,5H2,1H3
InChIKeyMBESYQFYDWTDAO-UHFFFAOYSA-N
XLogP1.97
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of 6-(isocyanatomethyl)-3-methyl-1,2-benzoxazole?
The IUPAC name of 6-(isocyanatomethyl)-3-methyl-1,2-benzoxazole (CID 117281046) is 6-(isocyanatomethyl)-3-methyl-1,2-benzoxazole.
What is the SMILES notation for 6-(isocyanatomethyl)-3-methyl-1,2-benzoxazole?
The canonical SMILES for 6-(isocyanatomethyl)-3-methyl-1,2-benzoxazole is Cc1noc2cc(CN=C=O)ccc12.
What is the InChIKey of 6-(isocyanatomethyl)-3-methyl-1,2-benzoxazole?
The InChIKey is MBESYQFYDWTDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c1-7-9-3-2-8(5-11-6-13)4-10(9)14-12-7/h2-4H,5H2,1H3.
What are the key properties of 6-(isocyanatomethyl)-3-methyl-1,2-benzoxazole?
6-(isocyanatomethyl)-3-methyl-1,2-benzoxazole has a molecular weight of 188.19 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(isocyanatomethyl)-3-methyl-1,2-benzoxazole is sourced from PubChem (CID 117281046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).