3-[(2-bromo-4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid

C13H12BrNO6 — CID 106469883

IUPAC3-[(2-bromo-4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc([N+](=O)[O-])cc2Br)COCCC1=O
InChIInChI=1S/C13H12BrNO6/c14-10-5-9(15(19)20)2-1-8(10)6-13(12(17)18)7-21-4-3-11(13)16/h1-2,5H,3-4,6-7H2,(H,17,18)
InChIKeyNZFMZTVGPJUIRH-UHFFFAOYSA-N
MW358.14 g/mol
LogP1.96
Rot. Bonds4

About 3-[(2-bromo-4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid

3-[(2-bromo-4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid (PubChem CID 106469883) has the molecular formula C13H12BrNO6 and a molecular weight of 358.14 g/mol. Its IUPAC name is 3-[(2-bromo-4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-bromo-4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid
PubChem CID106469883
Molecular FormulaC13H12BrNO6
Molecular Weight358.14 g/mol
Exact Mass356.98
IUPAC Name3-[(2-bromo-4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc([N+](=O)[O-])cc2Br)COCCC1=O
InChIInChI=1S/C13H12BrNO6/c14-10-5-9(15(19)20)2-1-8(10)6-13(12(17)18)7-21-4-3-11(13)16/h1-2,5H,3-4,6-7H2,(H,17,18)
InChIKeyNZFMZTVGPJUIRH-UHFFFAOYSA-N
XLogP1.96
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.14
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-4-fluorophenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469880
3-[(4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106470096
3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469942
3-[(2-bromo-4-nitrophenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533678
3-[(3-bromo-4-methoxyphenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106470035
[4-[(2-bromo-4-nitrophenyl)methyl]oxan-4-yl]methanamine
CID 65395301
1-[(2-bromo-4-nitrophenyl)methyl]cyclobutan-1-amine
CID 65196727
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530481
3-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469999
1-[(2-bromo-4-nitrophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxylic acid
CID 60792491
1-[[2-(2-bromo-4-nitrophenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 120530919
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-[(2-bromo-4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid (CID 106469883) is 3-[(2-bromo-4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-bromo-4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-[(2-bromo-4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid is O=C(O)C1(Cc2ccc([N+](=O)[O-])cc2Br)COCCC1=O.
What is the InChIKey of 3-[(2-bromo-4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid?
The InChIKey is NZFMZTVGPJUIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO6/c14-10-5-9(15(19)20)2-1-8(10)6-13(12(17)18)7-21-4-3-11(13)16/h1-2,5H,3-4,6-7H2,(H,17,18).
What are the key properties of 3-[(2-bromo-4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid?
3-[(2-bromo-4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid has a molecular weight of 358.14 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106469883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).