6-methylspiro[4H-1,4-benzoxazine-2,3'-oxolane]-3-one

C12H13NO3 — CID 170070192

IUPAC6-methylspiro[4H-1,4-benzoxazine-2,3'-oxolane]-3-one
SMILESCc1ccc2c(c1)NC(=O)C1(CCOC1)O2
InChIInChI=1S/C12H13NO3/c1-8-2-3-10-9(6-8)13-11(14)12(16-10)4-5-15-7-12/h2-3,6H,4-5,7H2,1H3,(H,13,14)
InChIKeyKTKHTJZKVBUCNF-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.49
Rot. Bonds

About 6-methylspiro[4H-1,4-benzoxazine-2,3'-oxolane]-3-one

6-methylspiro[4H-1,4-benzoxazine-2,3'-oxolane]-3-one (PubChem CID 170070192) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 6-methylspiro[4H-1,4-benzoxazine-2,3'-oxolane]-3-one.

Molecular Properties

Compound Name6-methylspiro[4H-1,4-benzoxazine-2,3'-oxolane]-3-one
PubChem CID170070192
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name6-methylspiro[4H-1,4-benzoxazine-2,3'-oxolane]-3-one
SMILESCc1ccc2c(c1)NC(=O)C1(CCOC1)O2
InChIInChI=1S/C12H13NO3/c1-8-2-3-10-9(6-8)13-11(14)12(16-10)4-5-15-7-12/h2-3,6H,4-5,7H2,1H3,(H,13,14)
InChIKeyKTKHTJZKVBUCNF-UHFFFAOYSA-N
XLogP1.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methylspiro[4H-1,4-benzoxazine-2,3'-oxolane]-3-one?
The IUPAC name of 6-methylspiro[4H-1,4-benzoxazine-2,3'-oxolane]-3-one (CID 170070192) is 6-methylspiro[4H-1,4-benzoxazine-2,3'-oxolane]-3-one.
What is the SMILES notation for 6-methylspiro[4H-1,4-benzoxazine-2,3'-oxolane]-3-one?
The canonical SMILES for 6-methylspiro[4H-1,4-benzoxazine-2,3'-oxolane]-3-one is Cc1ccc2c(c1)NC(=O)C1(CCOC1)O2.
What is the InChIKey of 6-methylspiro[4H-1,4-benzoxazine-2,3'-oxolane]-3-one?
The InChIKey is KTKHTJZKVBUCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8-2-3-10-9(6-8)13-11(14)12(16-10)4-5-15-7-12/h2-3,6H,4-5,7H2,1H3,(H,13,14).
What are the key properties of 6-methylspiro[4H-1,4-benzoxazine-2,3'-oxolane]-3-one?
6-methylspiro[4H-1,4-benzoxazine-2,3'-oxolane]-3-one has a molecular weight of 219.24 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylspiro[4H-1,4-benzoxazine-2,3'-oxolane]-3-one is sourced from PubChem (CID 170070192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).