4-(3-oxo-1,4-benzoxazin-4-yl)butanoate

C12H12NO4- — CID 7442942

IUPAC4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
SMILESO=C([O-])CCCN1C(=O)COc2ccccc21
InChIInChI=1S/C12H13NO4/c14-11-8-17-10-5-2-1-4-9(10)13(11)7-3-6-12(15)16/h1-2,4-5H,3,6-8H2,(H,15,16)/p-1
InChIKeyVCUKRAAGUIPUJF-UHFFFAOYSA-M
MW234.23 g/mol
LogP-0.06
Rot. Bonds4

About 4-(3-oxo-1,4-benzoxazin-4-yl)butanoate

4-(3-oxo-1,4-benzoxazin-4-yl)butanoate (PubChem CID 7442942) has the molecular formula C12H12NO4- and a molecular weight of 234.23 g/mol. Its IUPAC name is 4-(3-oxo-1,4-benzoxazin-4-yl)butanoate.

Molecular Properties

Compound Name4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
PubChem CID7442942
Molecular FormulaC12H12NO4-
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
SMILESO=C([O-])CCCN1C(=O)COc2ccccc21
InChIInChI=1S/C12H13NO4/c14-11-8-17-10-5-2-1-4-9(10)13(11)7-3-6-12(15)16/h1-2,4-5H,3,6-8H2,(H,15,16)/p-1
InChIKeyVCUKRAAGUIPUJF-UHFFFAOYSA-M
XLogP-0.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 42787992
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207
4-(3-oxo-1,4-benzoxazin-4-yl)-N-(4-phenylbutan-2-yl)butanamide
CID 4653840
2-(methylamino)-N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]acetamide;hydrochloride
CID 119800548
N-(2-oxoazepan-3-yl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 4200810

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-1,4-benzoxazin-4-yl)butanoate?
The IUPAC name of 4-(3-oxo-1,4-benzoxazin-4-yl)butanoate (CID 7442942) is 4-(3-oxo-1,4-benzoxazin-4-yl)butanoate.
What is the SMILES notation for 4-(3-oxo-1,4-benzoxazin-4-yl)butanoate?
The canonical SMILES for 4-(3-oxo-1,4-benzoxazin-4-yl)butanoate is O=C([O-])CCCN1C(=O)COc2ccccc21.
What is the InChIKey of 4-(3-oxo-1,4-benzoxazin-4-yl)butanoate?
The InChIKey is VCUKRAAGUIPUJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13NO4/c14-11-8-17-10-5-2-1-4-9(10)13(11)7-3-6-12(15)16/h1-2,4-5H,3,6-8H2,(H,15,16)/p-1.
What are the key properties of 4-(3-oxo-1,4-benzoxazin-4-yl)butanoate?
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate has a molecular weight of 234.23 g/mol, XLogP of -0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-1,4-benzoxazin-4-yl)butanoate is sourced from PubChem (CID 7442942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).