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

C13H11NO6 — CID 43394487

IUPAC2-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid
SMILESCc1cc(OCc2occc2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO6/c1-8-6-9(2-3-11(8)14(17)18)20-7-12-10(13(15)16)4-5-19-12/h2-6H,7H2,1H3,(H,15,16)
InChIKeyXQGDAPYNSGCQOV-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.77
Rot. Bonds5

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

2-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid (PubChem CID 43394487) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is 2-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid
PubChem CID43394487
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name2-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid
SMILESCc1cc(OCc2occc2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11NO6/c1-8-6-9(2-3-11(8)14(17)18)20-7-12-10(13(15)16)4-5-19-12/h2-6H,7H2,1H3,(H,15,16)
InChIKeyXQGDAPYNSGCQOV-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-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 7015957
4-[(3-methyl-4-nitrophenoxy)methyl]pyrimidine-5-carboxylic acid
CID 102973511
2-[(2,4,6-trimethylphenoxy)methyl]furan-3-carboxylic acid
CID 43419459
2-[(4-acetylphenoxy)methyl]furan-3-carboxylic acid
CID 43419529
2-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]furan-3-carboxylic acid
CID 60709413
2-[(3-chloro-4-fluorophenoxy)methyl]furan-3-carboxylic acid
CID 43477550
2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid
CID 43537785
2-[(4-chloro-2,6-dimethylphenoxy)methyl]furan-3-carboxylic acid
CID 43477473
2-methyl-1-nitro-4-prop-2-enoxybenzene
CID 14239229
2-[(2-chloro-4-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394454
N-tert-butyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406792
4-[(4-chlorophenyl)methoxy]-2-methyl-1-nitrobenzene
CID 134116888

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid (CID 43394487) is 2-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid is Cc1cc(OCc2occc2C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid?
The InChIKey is XQGDAPYNSGCQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6/c1-8-6-9(2-3-11(8)14(17)18)20-7-12-10(13(15)16)4-5-19-12/h2-6H,7H2,1H3,(H,15,16).
What are the key properties of 2-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid?
2-[(3-methyl-4-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-[(3-methyl-4-nitrophenoxy)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43394487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).