5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid

C13H11NO6 — CID 7015957

IUPAC5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
SMILESCc1cc(OCc2ccc(C(=O)O)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO6/c1-8-6-9(2-4-11(8)14(17)18)19-7-10-3-5-12(20-10)13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyCEVRYRJNYZJMKC-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.77
Rot. Bonds5

About 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid

5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid (PubChem CID 7015957) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
PubChem CID7015957
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
SMILESCc1cc(OCc2ccc(C(=O)O)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO6/c1-8-6-9(2-4-11(8)14(17)18)19-7-10-3-5-12(20-10)13(15)16/h2-6H,7H2,1H3,(H,15,16)
InChIKeyCEVRYRJNYZJMKC-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

N-ethyl-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461733
3-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]propan-1-amine
CID 170878699
N-[2-(diethylamino)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461738
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carbaldehyde
CID 843215
N-(1,3-dimethylpyrazol-4-yl)-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19346174
5-[(3,5-dimethylphenoxy)methyl]furan-2-carboxylic acid
CID 725878
N-[1-(2-ethylpyrazol-3-yl)ethyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19415067
N-(2-benzoyl-4-chlorophenyl)-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19461569
N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19294335
[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19331408
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-yl]methanone
CID 19323639
5-[(3-chloro-4-nitrophenoxy)methyl]furan-2-carbohydrazide
CID 63570004

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid (CID 7015957) is 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid is Cc1cc(OCc2ccc(C(=O)O)o2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid?
The InChIKey is CEVRYRJNYZJMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6/c1-8-6-9(2-4-11(8)14(17)18)19-7-10-3-5-12(20-10)13(15)16/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid?
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-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 5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 7015957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).