(6-chloro-3-oxo-1,4-benzoxazin-4-yl) pentanoate

C13H14ClNO4 — CID 46183858

IUPAC(6-chloro-3-oxo-1,4-benzoxazin-4-yl) pentanoate
SMILESCCCCC(=O)ON1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C13H14ClNO4/c1-2-3-4-13(17)19-15-10-7-9(14)5-6-11(10)18-8-12(15)16/h5-7H,2-4,8H2,1H3
InChIKeyJLMUTZRHFKPFRY-UHFFFAOYSA-N
MW283.71 g/mol
LogP2.71
Rot. Bonds4

About (6-chloro-3-oxo-1,4-benzoxazin-4-yl) pentanoate

(6-chloro-3-oxo-1,4-benzoxazin-4-yl) pentanoate (PubChem CID 46183858) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is (6-chloro-3-oxo-1,4-benzoxazin-4-yl) pentanoate.

Molecular Properties

Compound Name(6-chloro-3-oxo-1,4-benzoxazin-4-yl) pentanoate
PubChem CID46183858
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name(6-chloro-3-oxo-1,4-benzoxazin-4-yl) pentanoate
SMILESCCCCC(=O)ON1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C13H14ClNO4/c1-2-3-4-13(17)19-15-10-7-9(14)5-6-11(10)18-8-12(15)16/h5-7H,2-4,8H2,1H3
InChIKeyJLMUTZRHFKPFRY-UHFFFAOYSA-N
XLogP2.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 43378369
[3-oxo-6-(trifluoromethoxy)-1,4-benzoxazin-4-yl] butanoate
CID 91131503
N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960
4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 6473219
5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid
CID 43330645
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 61388107
N-(5-chloro-2-methoxyphenyl)-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 2205365
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 967788
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1-methoxypropan-2-yl)acetamide
CID 42936563
3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
CID 39165143
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-(1-methylpyrazol-4-yl)acetamide
CID 32607513

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-oxo-1,4-benzoxazin-4-yl) pentanoate?
The IUPAC name of (6-chloro-3-oxo-1,4-benzoxazin-4-yl) pentanoate (CID 46183858) is (6-chloro-3-oxo-1,4-benzoxazin-4-yl) pentanoate.
What is the SMILES notation for (6-chloro-3-oxo-1,4-benzoxazin-4-yl) pentanoate?
The canonical SMILES for (6-chloro-3-oxo-1,4-benzoxazin-4-yl) pentanoate is CCCCC(=O)ON1C(=O)COc2ccc(Cl)cc21.
What is the InChIKey of (6-chloro-3-oxo-1,4-benzoxazin-4-yl) pentanoate?
The InChIKey is JLMUTZRHFKPFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-2-3-4-13(17)19-15-10-7-9(14)5-6-11(10)18-8-12(15)16/h5-7H,2-4,8H2,1H3.
What are the key properties of (6-chloro-3-oxo-1,4-benzoxazin-4-yl) pentanoate?
(6-chloro-3-oxo-1,4-benzoxazin-4-yl) pentanoate has a molecular weight of 283.71 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-oxo-1,4-benzoxazin-4-yl) pentanoate is sourced from PubChem (CID 46183858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).