5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid

C14H10BrNO5 — CID 62269572

IUPAC5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CN2C(=O)COc3ccc(Br)cc32)c1
InChIInChI=1S/C14H10BrNO5/c15-9-1-2-12-11(4-9)16(13(17)7-21-12)5-10-3-8(6-20-10)14(18)19/h1-4,6H,5,7H2,(H,18,19)
InChIKeyLQMCQTORZHQXLP-UHFFFAOYSA-N
MW352.14 g/mol
LogP2.67
Rot. Bonds3

About 5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid

5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid (PubChem CID 62269572) has the molecular formula C14H10BrNO5 and a molecular weight of 352.14 g/mol. Its IUPAC name is 5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid
PubChem CID62269572
Molecular FormulaC14H10BrNO5
Molecular Weight352.14 g/mol
Exact Mass350.97
IUPAC Name5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1coc(CN2C(=O)COc3ccc(Br)cc32)c1
InChIInChI=1S/C14H10BrNO5/c15-9-1-2-12-11(4-9)16(13(17)7-21-12)5-10-3-8(6-20-10)14(18)19/h1-4,6H,5,7H2,(H,18,19)
InChIKeyLQMCQTORZHQXLP-UHFFFAOYSA-N
XLogP2.67
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
3-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]thiophene-2-carboxylic acid
CID 63640204
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 23148519
2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde
CID 62024846
3-oxo-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazine-6-carboxylic acid
CID 82057944
4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
CID 43153008
6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one
CID 107507687
4-[[4-(dimethylcarbamoyl)phenyl]methyl]-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 137356221
4-[(4-amino-2-pyridinyl)methyl]-6-bromo-1,4-benzoxazin-3-one
CID 79251552
5-[(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)methyl]furan-3-carboxylic acid
CID 65301366
5-[(5-bromoindol-1-yl)methyl]furan-3-carboxylic acid
CID 62269393

Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid (CID 62269572) is 5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid is O=C(O)c1coc(CN2C(=O)COc3ccc(Br)cc32)c1.
What is the InChIKey of 5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid?
The InChIKey is LQMCQTORZHQXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO5/c15-9-1-2-12-11(4-9)16(13(17)7-21-12)5-10-3-8(6-20-10)14(18)19/h1-4,6H,5,7H2,(H,18,19).
What are the key properties of 5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid?
5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid has a molecular weight of 352.14 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 62269572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).