5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid

C12H8N2O8 — CID 4681812

IUPAC5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIInChI=1S/C12H8N2O8/c15-12(16)11-4-2-8(22-11)6-21-10-3-1-7(13(17)18)5-9(10)14(19)20/h1-5H,6H2,(H,15,16)
InChIKeyPZYAGVKZVVDHFU-UHFFFAOYSA-N
MW308.20 g/mol
LogP2.37
Rot. Bonds6

About 5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid

5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid (PubChem CID 4681812) has the molecular formula C12H8N2O8 and a molecular weight of 308.20 g/mol. Its IUPAC name is 5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid
PubChem CID4681812
Molecular FormulaC12H8N2O8
Molecular Weight308.20 g/mol
Exact Mass308.03
IUPAC Name5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1
InChIInChI=1S/C12H8N2O8/c15-12(16)11-4-2-8(22-11)6-21-10-3-1-7(13(17)18)5-9(10)14(19)20/h1-5H,6H2,(H,15,16)
InChIKeyPZYAGVKZVVDHFU-UHFFFAOYSA-N
XLogP2.37
TPSA145.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-chloro-2-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 919086
5-[(2-bromo-5-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 103009522
5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 580014
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 7015957
2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534
N-(2-methoxyethyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461349
5-[(2-chloro-4-nitrophenoxy)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 19461875
5-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-nitrophenyl)furan-2-carboxamide
CID 19461760
5-[(4-methyl-2-nitrophenoxy)methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 19461245
N-(4-fluorophenyl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 5067006
N-[(4-fluorophenyl)methyl]-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461206
N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-methyl-2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19462971

Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid (CID 4681812) is 5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1.
What is the InChIKey of 5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is PZYAGVKZVVDHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O8/c15-12(16)11-4-2-8(22-11)6-21-10-3-1-7(13(17)18)5-9(10)14(19)20/h1-5H,6H2,(H,15,16).
What are the key properties of 5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid?
5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid has a molecular weight of 308.20 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 4681812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).