5-(4-ethoxy-2-nitrophenyl)furan-2-carboxylic acid

C13H11NO6 — CID 56736978

IUPAC5-(4-ethoxy-2-nitrophenyl)furan-2-carboxylic acid
SMILESCCOc1ccc(-c2ccc(C(=O)O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11NO6/c1-2-19-8-3-4-9(10(7-8)14(17)18)11-5-6-12(20-11)13(15)16/h3-7H,2H2,1H3,(H,15,16)
InChIKeyVSRDJFWJDCYYMT-UHFFFAOYSA-N
MW277.23 g/mol
LogP2.95
Rot. Bonds5

About 5-(4-ethoxy-2-nitrophenyl)furan-2-carboxylic acid

5-(4-ethoxy-2-nitrophenyl)furan-2-carboxylic acid (PubChem CID 56736978) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is 5-(4-ethoxy-2-nitrophenyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-ethoxy-2-nitrophenyl)furan-2-carboxylic acid
PubChem CID56736978
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name5-(4-ethoxy-2-nitrophenyl)furan-2-carboxylic acid
SMILESCCOc1ccc(-c2ccc(C(=O)O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11NO6/c1-2-19-8-3-4-9(10(7-8)14(17)18)11-5-6-12(20-11)13(15)16/h3-7H,2H2,1H3,(H,15,16)
InChIKeyVSRDJFWJDCYYMT-UHFFFAOYSA-N
XLogP2.95
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 ≤ 52.95
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-(4-methoxy-2-nitrophenyl)furan-2-carbonyl chloride
CID 17274075
[(E)-[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylideneamino] acetate
CID 91674112
4-ethoxy-2-nitro-1-phenylbenzene
CID 165358913
5-(4-methoxy-2-nitrophenyl)-N-(4-methoxyphenyl)furan-2-carboxamide
CID 7465119
N-cyclopentyl-5-(4-methoxy-2-nitrophenyl)furan-2-carboxamide
CID 7465174
5-(2-methoxy-4-nitrophenyl)furan-2-carboxylic acid
CID 960532
5-(5-ethoxy-2-nitrophenyl)furan-2-carbaldehyde
CID 169332012
3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid
CID 53395882
5-[(3-methyl-4-nitrophenoxy)methyl]furan-2-carboxylic acid
CID 7015957
5-(4-methoxy-2-nitrophenyl)-N-(2-methylphenyl)furan-2-carboxamide
CID 7465117
5-(4-bromo-2-nitrophenyl)furan-2-carbohydrazide
CID 95911264
N-[2-(4-methoxyphenyl)ethyl]-5-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 9150497

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxy-2-nitrophenyl)furan-2-carboxylic acid?
The IUPAC name of 5-(4-ethoxy-2-nitrophenyl)furan-2-carboxylic acid (CID 56736978) is 5-(4-ethoxy-2-nitrophenyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(4-ethoxy-2-nitrophenyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(4-ethoxy-2-nitrophenyl)furan-2-carboxylic acid is CCOc1ccc(-c2ccc(C(=O)O)o2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-(4-ethoxy-2-nitrophenyl)furan-2-carboxylic acid?
The InChIKey is VSRDJFWJDCYYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6/c1-2-19-8-3-4-9(10(7-8)14(17)18)11-5-6-12(20-11)13(15)16/h3-7H,2H2,1H3,(H,15,16).
What are the key properties of 5-(4-ethoxy-2-nitrophenyl)furan-2-carboxylic acid?
5-(4-ethoxy-2-nitrophenyl)furan-2-carboxylic acid has a molecular weight of 277.23 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxy-2-nitrophenyl)furan-2-carboxylic acid is sourced from PubChem (CID 56736978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).