2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid

C13H11NO6 — CID 43394449

IUPAC2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid
SMILESCc1oc(COc2ccccc2[N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H11NO6/c1-8-10(13(15)16)6-9(20-8)7-19-12-5-3-2-4-11(12)14(17)18/h2-6H,7H2,1H3,(H,15,16)
InChIKeyVHOXEQHTAZPFMH-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.77
Rot. Bonds5

About 2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid

2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid (PubChem CID 43394449) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is 2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid
PubChem CID43394449
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid
SMILESCc1oc(COc2ccccc2[N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H11NO6/c1-8-10(13(15)16)6-9(20-8)7-19-12-5-3-2-4-11(12)14(17)18/h2-6H,7H2,1H3,(H,15,16)
InChIKeyVHOXEQHTAZPFMH-UHFFFAOYSA-N
XLogP2.77
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-bromophenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 43476801
2-methyl-5-[(2-propoxyphenoxy)methyl]furan-3-carboxylic acid
CID 43477195
5-[(3-chloro-4-nitrophenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 62113250
2-methyl-5-[(2-methylsulfanylphenoxy)methyl]furan-3-carboxylic acid
CID 63647950
5-[(2,5-dimethylphenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 43477171
2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid
CID 115551034
5-methyl-4-[(2-nitrophenoxy)methyl]furan-2-carbohydrazide
CID 63574456
2-methyl-5-[(3-methylphenoxy)methyl]furan-3-carboxylic acid
CID 43477174
2-methyl-5-[[methyl-[2-(2-nitroanilino)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119221736
5-[(4-bromo-2-cyanophenoxy)methyl]-2-methylfuran-3-carboxylic acid
CID 83145413
5-[(2-nitrophenoxy)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 19446371
2-(2-nitrophenoxy)benzoic acid
CID 19922477

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid (CID 43394449) is 2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid is Cc1oc(COc2ccccc2[N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid?
The InChIKey is VHOXEQHTAZPFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6/c1-8-10(13(15)16)6-9(20-8)7-19-12-5-3-2-4-11(12)14(17)18/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid?
2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid has a molecular weight of 277.23 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43394449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).