2,4-dimethyl-7-pentanoyl-1,4-benzoxazin-3-one

C15H19NO3 — CID 3077700

IUPAC2,4-dimethyl-7-pentanoyl-1,4-benzoxazin-3-one
SMILESCCCCC(=O)c1ccc2c(c1)OC(C)C(=O)N2C
InChIInChI=1S/C15H19NO3/c1-4-5-6-13(17)11-7-8-12-14(9-11)19-10(2)15(18)16(12)3/h7-10H,4-6H2,1-3H3
InChIKeyDCAQJJQCVXMRKY-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.80
Rot. Bonds4

About 2,4-dimethyl-7-pentanoyl-1,4-benzoxazin-3-one

2,4-dimethyl-7-pentanoyl-1,4-benzoxazin-3-one (PubChem CID 3077700) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2,4-dimethyl-7-pentanoyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,4-dimethyl-7-pentanoyl-1,4-benzoxazin-3-one
PubChem CID3077700
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2,4-dimethyl-7-pentanoyl-1,4-benzoxazin-3-one
SMILESCCCCC(=O)c1ccc2c(c1)OC(C)C(=O)N2C
InChIInChI=1S/C15H19NO3/c1-4-5-6-13(17)11-7-8-12-14(9-11)19-10(2)15(18)16(12)3/h7-10H,4-6H2,1-3H3
InChIKeyDCAQJJQCVXMRKY-UHFFFAOYSA-N
XLogP2.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-7-pentanoyl-1,4-benzoxazin-3-one?
The IUPAC name of 2,4-dimethyl-7-pentanoyl-1,4-benzoxazin-3-one (CID 3077700) is 2,4-dimethyl-7-pentanoyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,4-dimethyl-7-pentanoyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2,4-dimethyl-7-pentanoyl-1,4-benzoxazin-3-one is CCCCC(=O)c1ccc2c(c1)OC(C)C(=O)N2C.
What is the InChIKey of 2,4-dimethyl-7-pentanoyl-1,4-benzoxazin-3-one?
The InChIKey is DCAQJJQCVXMRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-5-6-13(17)11-7-8-12-14(9-11)19-10(2)15(18)16(12)3/h7-10H,4-6H2,1-3H3.
What are the key properties of 2,4-dimethyl-7-pentanoyl-1,4-benzoxazin-3-one?
2,4-dimethyl-7-pentanoyl-1,4-benzoxazin-3-one has a molecular weight of 261.32 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-7-pentanoyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 3077700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).