4-(3-oxo-4H-1,4-benzoxazin-8-yl)butanoic acid

C12H13NO4 — CID 117341847

IUPAC4-(3-oxo-4H-1,4-benzoxazin-8-yl)butanoic acid
SMILESO=C(O)CCCc1cccc2c1OCC(=O)N2
InChIInChI=1S/C12H13NO4/c14-10-7-17-12-8(4-2-6-11(15)16)3-1-5-9(12)13-10/h1,3,5H,2,4,6-7H2,(H,13,14)(H,15,16)
InChIKeyJUHNMGZRDWTPOY-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.42
Rot. Bonds4

About 4-(3-oxo-4H-1,4-benzoxazin-8-yl)butanoic acid

4-(3-oxo-4H-1,4-benzoxazin-8-yl)butanoic acid (PubChem CID 117341847) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-(3-oxo-4H-1,4-benzoxazin-8-yl)butanoic acid.

Molecular Properties

Compound Name4-(3-oxo-4H-1,4-benzoxazin-8-yl)butanoic acid
PubChem CID117341847
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name4-(3-oxo-4H-1,4-benzoxazin-8-yl)butanoic acid
SMILESO=C(O)CCCc1cccc2c1OCC(=O)N2
InChIInChI=1S/C12H13NO4/c14-10-7-17-12-8(4-2-6-11(15)16)3-1-5-9(12)13-10/h1,3,5H,2,4,6-7H2,(H,13,14)(H,15,16)
InChIKeyJUHNMGZRDWTPOY-UHFFFAOYSA-N
XLogP1.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-ethyl-4H-1,4-benzoxazin-3-one
CID 68908542
4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid
CID 69414379
4-(2,2-dimethyl-3H-1-benzofuran-7-yl)butanoic acid
CID 64507705
8-(2-amino-1-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 118692879
4-(3,4-dihydro-1H-isochromen-5-yl)butanoic acid
CID 117314133
3-oxo-N,N-dipropyl-4H-1,4-benzoxazine-8-carboxamide
CID 110701565
3-oxo-N-propyl-4H-1,4-benzoxazine-8-carboxamide
CID 110701487
4-[2-(2-oxo-1,3-dihydroindol-4-yl)ethyl-propylamino]butanoic acid
CID 11449569
3-(3-oxo-4H-1,4-benzoxazin-8-yl)-1H-pyrazole-5-carboxylic acid
CID 117401126
3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-8-carboxamide
CID 110701488
3-oxo-4H-1,4-benzoxazine-8-sulfonyl chloride
CID 55279078
3-(2-fluorophenyl)-2-methyl-N-(3-oxo-4H-1,4-benzoxazin-8-yl)propanamide
CID 110309220

Frequently Asked Questions

What is the IUPAC name of 4-(3-oxo-4H-1,4-benzoxazin-8-yl)butanoic acid?
The IUPAC name of 4-(3-oxo-4H-1,4-benzoxazin-8-yl)butanoic acid (CID 117341847) is 4-(3-oxo-4H-1,4-benzoxazin-8-yl)butanoic acid.
What is the SMILES notation for 4-(3-oxo-4H-1,4-benzoxazin-8-yl)butanoic acid?
The canonical SMILES for 4-(3-oxo-4H-1,4-benzoxazin-8-yl)butanoic acid is O=C(O)CCCc1cccc2c1OCC(=O)N2.
What is the InChIKey of 4-(3-oxo-4H-1,4-benzoxazin-8-yl)butanoic acid?
The InChIKey is JUHNMGZRDWTPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-10-7-17-12-8(4-2-6-11(15)16)3-1-5-9(12)13-10/h1,3,5H,2,4,6-7H2,(H,13,14)(H,15,16).
What are the key properties of 4-(3-oxo-4H-1,4-benzoxazin-8-yl)butanoic acid?
4-(3-oxo-4H-1,4-benzoxazin-8-yl)butanoic acid has a molecular weight of 235.24 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-4H-1,4-benzoxazin-8-yl)butanoic acid is sourced from PubChem (CID 117341847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).