7-methyl-8-prop-2-enyl-4H-1,4-benzoxazin-3-one

C12H13NO2 — CID 58064142

IUPAC7-methyl-8-prop-2-enyl-4H-1,4-benzoxazin-3-one
SMILESC=CCc1c(C)ccc2c1OCC(=O)N2
InChIInChI=1S/C12H13NO2/c1-3-4-9-8(2)5-6-10-12(9)15-7-11(14)13-10/h3,5-6H,1,4,7H2,2H3,(H,13,14)
InChIKeySHVPFLFHXJWSQB-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.05
Rot. Bonds2

About 7-methyl-8-prop-2-enyl-4H-1,4-benzoxazin-3-one

7-methyl-8-prop-2-enyl-4H-1,4-benzoxazin-3-one (PubChem CID 58064142) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 7-methyl-8-prop-2-enyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-methyl-8-prop-2-enyl-4H-1,4-benzoxazin-3-one
PubChem CID58064142
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name7-methyl-8-prop-2-enyl-4H-1,4-benzoxazin-3-one
SMILESC=CCc1c(C)ccc2c1OCC(=O)N2
InChIInChI=1S/C12H13NO2/c1-3-4-9-8(2)5-6-10-12(9)15-7-11(14)13-10/h3,5-6H,1,4,7H2,2H3,(H,13,14)
InChIKeySHVPFLFHXJWSQB-UHFFFAOYSA-N
XLogP2.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-prop-2-enyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-methyl-8-prop-2-enyl-4H-1,4-benzoxazin-3-one (CID 58064142) is 7-methyl-8-prop-2-enyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-methyl-8-prop-2-enyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-methyl-8-prop-2-enyl-4H-1,4-benzoxazin-3-one is C=CCc1c(C)ccc2c1OCC(=O)N2.
What is the InChIKey of 7-methyl-8-prop-2-enyl-4H-1,4-benzoxazin-3-one?
The InChIKey is SHVPFLFHXJWSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-4-9-8(2)5-6-10-12(9)15-7-11(14)13-10/h3,5-6H,1,4,7H2,2H3,(H,13,14).
What are the key properties of 7-methyl-8-prop-2-enyl-4H-1,4-benzoxazin-3-one?
7-methyl-8-prop-2-enyl-4H-1,4-benzoxazin-3-one has a molecular weight of 203.24 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-prop-2-enyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 58064142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).