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

C13H13NO6 — CID 106470096

IUPAC3-[(4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc([N+](=O)[O-])cc2)COCCC1=O
InChIInChI=1S/C13H13NO6/c15-11-5-6-20-8-13(11,12(16)17)7-9-1-3-10(4-2-9)14(18)19/h1-4H,5-8H2,(H,16,17)
InChIKeyLVYZRSISJHTUNZ-UHFFFAOYSA-N
MW279.25 g/mol
LogP1.20
Rot. Bonds4

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

3-[(4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid (PubChem CID 106470096) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid
PubChem CID106470096
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name3-[(4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc([N+](=O)[O-])cc2)COCCC1=O
InChIInChI=1S/C13H13NO6/c15-11-5-6-20-8-13(11,12(16)17)7-9-1-3-10(4-2-9)14(18)19/h1-4H,5-8H2,(H,16,17)
InChIKeyLVYZRSISJHTUNZ-UHFFFAOYSA-N
XLogP1.20
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 51.20
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-[(4-tert-butylphenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469999
3-[(2-chloro-4-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469866
3-[(2,6-dimethylphenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106470131
3-[(5-chlorothiophen-2-yl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469997
3-[(2,4-dichlorophenyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106469942
3-[[2-(4-nitrophenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 64888789
2-methyl-2-[(4-nitrophenyl)methyl]-1,3-dioxolane
CID 14086865
3-(3-fluoropropyl)-4-oxooxane-3-carboxylic acid
CID 106470105
3-[(3,4-dimethoxy-2-pyridinyl)methyl]-4-oxooxane-3-carboxylic acid
CID 106470008
(2S)-2-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2761877
3-[(3-nitrophenyl)methyl]oxolane-3-carboxylic acid
CID 62740778
2-bromo-1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethanone
CID 154559005

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid?
The IUPAC name of 3-[(4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid (CID 106470096) is 3-[(4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid?
The canonical SMILES for 3-[(4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid is O=C(O)C1(Cc2ccc([N+](=O)[O-])cc2)COCCC1=O.
What is the InChIKey of 3-[(4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid?
The InChIKey is LVYZRSISJHTUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c15-11-5-6-20-8-13(11,12(16)17)7-9-1-3-10(4-2-9)14(18)19/h1-4H,5-8H2,(H,16,17).
What are the key properties of 3-[(4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid?
3-[(4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid has a molecular weight of 279.25 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methyl]-4-oxooxane-3-carboxylic acid is sourced from PubChem (CID 106470096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).