2H-cyclohepta[d][1,3]oxazole

C8H7NO — CID 70362158

IUPAC2H-cyclohepta[d][1,3]oxazole
SMILESC1=CC=C2OCN=C2C=C1
InChIInChI=1S/C8H7NO/c1-2-4-7-8(5-3-1)10-6-9-7/h1-5H,6H2
InChIKeyRTLHSHBNJUIQLG-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.42
Rot. Bonds

About 2H-cyclohepta[d][1,3]oxazole

2H-cyclohepta[d][1,3]oxazole (PubChem CID 70362158) has the molecular formula C8H7NO and a molecular weight of 133.15 g/mol. Its IUPAC name is 2H-cyclohepta[d][1,3]oxazole.

Molecular Properties

Compound Name2H-cyclohepta[d][1,3]oxazole
PubChem CID70362158
Molecular FormulaC8H7NO
Molecular Weight133.15 g/mol
Exact Mass133.05
IUPAC Name2H-cyclohepta[d][1,3]oxazole
SMILESC1=CC=C2OCN=C2C=C1
InChIInChI=1S/C8H7NO/c1-2-4-7-8(5-3-1)10-6-9-7/h1-5H,6H2
InChIKeyRTLHSHBNJUIQLG-UHFFFAOYSA-N
XLogP1.42
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2H-cyclohepta[d][1,3]oxazole?
The IUPAC name of 2H-cyclohepta[d][1,3]oxazole (CID 70362158) is 2H-cyclohepta[d][1,3]oxazole.
What is the SMILES notation for 2H-cyclohepta[d][1,3]oxazole?
The canonical SMILES for 2H-cyclohepta[d][1,3]oxazole is C1=CC=C2OCN=C2C=C1.
What is the InChIKey of 2H-cyclohepta[d][1,3]oxazole?
The InChIKey is RTLHSHBNJUIQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO/c1-2-4-7-8(5-3-1)10-6-9-7/h1-5H,6H2.
What are the key properties of 2H-cyclohepta[d][1,3]oxazole?
2H-cyclohepta[d][1,3]oxazole has a molecular weight of 133.15 g/mol, XLogP of 1.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-cyclohepta[d][1,3]oxazole is sourced from PubChem (CID 70362158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).