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

C12H12ClNO4 — CID 6473219

IUPAC4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C12H12ClNO4/c13-8-3-4-10-9(6-8)14(11(15)7-18-10)5-1-2-12(16)17/h3-4,6H,1-2,5,7H2,(H,16,17)
InChIKeyQYJGGWNTNXRIBA-UHFFFAOYSA-N
MW269.68 g/mol
LogP1.93
Rot. Bonds4

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

4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid (PubChem CID 6473219) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
PubChem CID6473219
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C12H12ClNO4/c13-8-3-4-10-9(6-8)14(11(15)7-18-10)5-1-2-12(16)17/h3-4,6H,1-2,5,7H2,(H,16,17)
InChIKeyQYJGGWNTNXRIBA-UHFFFAOYSA-N
XLogP1.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid
CID 43330645
methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 43378369
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)acetyl chloride
CID 6494233
6-chloro-4-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 61388107
4-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]butanoic acid
CID 28897428
N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960
6-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one;hydrochloride
CID 6463766
3-[(6-chloro-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid
CID 63640203
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopentylacetamide
CID 23410828
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N'-hydroxyethanimidamide
CID 74926473
4-[6-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoic acid
CID 57467408

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The IUPAC name of 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid (CID 6473219) is 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid.
What is the SMILES notation for 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The canonical SMILES for 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid is O=C(O)CCCN1C(=O)COc2ccc(Cl)cc21.
What is the InChIKey of 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The InChIKey is QYJGGWNTNXRIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO4/c13-8-3-4-10-9(6-8)14(11(15)7-18-10)5-1-2-12(16)17/h3-4,6H,1-2,5,7H2,(H,16,17).
What are the key properties of 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid has a molecular weight of 269.68 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid is sourced from PubChem (CID 6473219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).