4-(2,7-dimethyl-3-oxo-4H-1,2-benzoxazin-6-yl)-4-oxobutanoic acid

C14H15NO5 — CID 70061390

IUPAC4-(2,7-dimethyl-3-oxo-4H-1,2-benzoxazin-6-yl)-4-oxobutanoic acid
SMILESCc1cc2c(cc1C(=O)CCC(=O)O)CC(=O)N(C)O2
InChIInChI=1S/C14H15NO5/c1-8-5-12-9(7-13(17)15(2)20-12)6-10(8)11(16)3-4-14(18)19/h5-6H,3-4,7H2,1-2H3,(H,18,19)
InChIKeySFBTVAQSDXPOAJ-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.35
Rot. Bonds4

About 4-(2,7-dimethyl-3-oxo-4H-1,2-benzoxazin-6-yl)-4-oxobutanoic acid

4-(2,7-dimethyl-3-oxo-4H-1,2-benzoxazin-6-yl)-4-oxobutanoic acid (PubChem CID 70061390) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-(2,7-dimethyl-3-oxo-4H-1,2-benzoxazin-6-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,7-dimethyl-3-oxo-4H-1,2-benzoxazin-6-yl)-4-oxobutanoic acid
PubChem CID70061390
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name4-(2,7-dimethyl-3-oxo-4H-1,2-benzoxazin-6-yl)-4-oxobutanoic acid
SMILESCc1cc2c(cc1C(=O)CCC(=O)O)CC(=O)N(C)O2
InChIInChI=1S/C14H15NO5/c1-8-5-12-9(7-13(17)15(2)20-12)6-10(8)11(16)3-4-14(18)19/h5-6H,3-4,7H2,1-2H3,(H,18,19)
InChIKeySFBTVAQSDXPOAJ-UHFFFAOYSA-N
XLogP1.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,7-dimethyl-3-oxo-4H-1,2-benzoxazin-6-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,7-dimethyl-3-oxo-4H-1,2-benzoxazin-6-yl)-4-oxobutanoic acid (CID 70061390) is 4-(2,7-dimethyl-3-oxo-4H-1,2-benzoxazin-6-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,7-dimethyl-3-oxo-4H-1,2-benzoxazin-6-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,7-dimethyl-3-oxo-4H-1,2-benzoxazin-6-yl)-4-oxobutanoic acid is Cc1cc2c(cc1C(=O)CCC(=O)O)CC(=O)N(C)O2.
What is the InChIKey of 4-(2,7-dimethyl-3-oxo-4H-1,2-benzoxazin-6-yl)-4-oxobutanoic acid?
The InChIKey is SFBTVAQSDXPOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-8-5-12-9(7-13(17)15(2)20-12)6-10(8)11(16)3-4-14(18)19/h5-6H,3-4,7H2,1-2H3,(H,18,19).
What are the key properties of 4-(2,7-dimethyl-3-oxo-4H-1,2-benzoxazin-6-yl)-4-oxobutanoic acid?
4-(2,7-dimethyl-3-oxo-4H-1,2-benzoxazin-6-yl)-4-oxobutanoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7-dimethyl-3-oxo-4H-1,2-benzoxazin-6-yl)-4-oxobutanoic acid is sourced from PubChem (CID 70061390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).