3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid

C12H12INO4 — CID 79787669

IUPAC3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC1Oc2cc(I)ccc2N(CCC(=O)O)C1=O
InChIInChI=1S/C12H12INO4/c1-7-12(17)14(5-4-11(15)16)9-3-2-8(13)6-10(9)18-7/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyPRKXVDFJVXBJQE-UHFFFAOYSA-N
MW361.14 g/mol
LogP1.88
Rot. Bonds3

About 3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid

3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid (PubChem CID 79787669) has the molecular formula C12H12INO4 and a molecular weight of 361.14 g/mol. Its IUPAC name is 3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
PubChem CID79787669
Molecular FormulaC12H12INO4
Molecular Weight361.14 g/mol
Exact Mass360.98
IUPAC Name3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
SMILESCC1Oc2cc(I)ccc2N(CCC(=O)O)C1=O
InChIInChI=1S/C12H12INO4/c1-7-12(17)14(5-4-11(15)16)9-3-2-8(13)6-10(9)18-7/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyPRKXVDFJVXBJQE-UHFFFAOYSA-N
XLogP1.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.14
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338436
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 4083989
7-iodo-2-methyl-4-(2-propan-2-yloxyethyl)-1,4-benzoxazin-3-one
CID 79788086
7-iodo-2-methyl-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one
CID 79787584
7-iodo-2,4-dimethyl-1,4-benzoxazin-3-one
CID 79788265
4-(2-butoxyethyl)-7-iodo-2-methyl-1,4-benzoxazin-3-one
CID 79788002
3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82019467
2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 94063588
7-iodo-2-methyl-4-[(2-methyltetrazol-5-yl)methyl]-1,4-benzoxazin-3-one
CID 107058837
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 53212276
3-(7-hydroxy-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)propanoic acid
CID 143516014

Frequently Asked Questions

What is the IUPAC name of 3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The IUPAC name of 3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid (CID 79787669) is 3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The canonical SMILES for 3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid is CC1Oc2cc(I)ccc2N(CCC(=O)O)C1=O.
What is the InChIKey of 3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
The InChIKey is PRKXVDFJVXBJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12INO4/c1-7-12(17)14(5-4-11(15)16)9-3-2-8(13)6-10(9)18-7/h2-3,6-7H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid?
3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid has a molecular weight of 361.14 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-iodo-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid is sourced from PubChem (CID 79787669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).