5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid

C13H14ClNO4 — CID 43330645

IUPAC5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid
SMILESO=C(O)CCCCN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C13H14ClNO4/c14-9-4-5-11-10(7-9)15(12(16)8-19-11)6-2-1-3-13(17)18/h4-5,7H,1-3,6,8H2,(H,17,18)
InChIKeyNCDLVEBZIKLZMS-UHFFFAOYSA-N
MW283.71 g/mol
LogP2.32
Rot. Bonds5

About 5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid

5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid (PubChem CID 43330645) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid.

Molecular Properties

Compound Name5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid
PubChem CID43330645
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid
SMILESO=C(O)CCCCN1C(=O)COc2ccc(Cl)cc21
InChIInChI=1S/C13H14ClNO4/c14-9-4-5-11-10(7-9)15(12(16)8-19-11)6-2-1-3-13(17)18/h4-5,7H,1-3,6,8H2,(H,17,18)
InChIKeyNCDLVEBZIKLZMS-UHFFFAOYSA-N
XLogP2.32
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 6473219
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
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
6-chloro-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one;hydrochloride
CID 6463766
N-butyl-2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 15995960
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)-N'-hydroxyethanimidamide
CID 74926473
4-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]butanoic acid
CID 28897428
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 5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid?
The IUPAC name of 5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid (CID 43330645) is 5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid.
What is the SMILES notation for 5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid?
The canonical SMILES for 5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid is O=C(O)CCCCN1C(=O)COc2ccc(Cl)cc21.
What is the InChIKey of 5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid?
The InChIKey is NCDLVEBZIKLZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c14-9-4-5-11-10(7-9)15(12(16)8-19-11)6-2-1-3-13(17)18/h4-5,7H,1-3,6,8H2,(H,17,18).
What are the key properties of 5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid?
5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid has a molecular weight of 283.71 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)pentanoic acid is sourced from PubChem (CID 43330645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).