7-isocyanato-3-methyl-1,2-benzoxazole

C9H6N2O2 — CID 83914679

IUPAC7-isocyanato-3-methyl-1,2-benzoxazole
SMILESCc1noc2c(N=C=O)cccc12
InChIInChI=1S/C9H6N2O2/c1-6-7-3-2-4-8(10-5-12)9(7)13-11-6/h2-4H,1H3
InChIKeyDBCWSVUOFRUAJM-UHFFFAOYSA-N
MW174.16 g/mol
LogP2.10
Rot. Bonds1

About 7-isocyanato-3-methyl-1,2-benzoxazole

7-isocyanato-3-methyl-1,2-benzoxazole (PubChem CID 83914679) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 7-isocyanato-3-methyl-1,2-benzoxazole.

Molecular Properties

Compound Name7-isocyanato-3-methyl-1,2-benzoxazole
PubChem CID83914679
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name7-isocyanato-3-methyl-1,2-benzoxazole
SMILESCc1noc2c(N=C=O)cccc12
InChIInChI=1S/C9H6N2O2/c1-6-7-3-2-4-8(10-5-12)9(7)13-11-6/h2-4H,1H3
InChIKeyDBCWSVUOFRUAJM-UHFFFAOYSA-N
XLogP2.10
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 52.10
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 7-isocyanato-3-methyl-1,2-benzoxazole?
The IUPAC name of 7-isocyanato-3-methyl-1,2-benzoxazole (CID 83914679) is 7-isocyanato-3-methyl-1,2-benzoxazole.
What is the SMILES notation for 7-isocyanato-3-methyl-1,2-benzoxazole?
The canonical SMILES for 7-isocyanato-3-methyl-1,2-benzoxazole is Cc1noc2c(N=C=O)cccc12.
What is the InChIKey of 7-isocyanato-3-methyl-1,2-benzoxazole?
The InChIKey is DBCWSVUOFRUAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c1-6-7-3-2-4-8(10-5-12)9(7)13-11-6/h2-4H,1H3.
What are the key properties of 7-isocyanato-3-methyl-1,2-benzoxazole?
7-isocyanato-3-methyl-1,2-benzoxazole has a molecular weight of 174.16 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyanato-3-methyl-1,2-benzoxazole is sourced from PubChem (CID 83914679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).