3-(5-formylfuran-2-yl)-5-nitrobenzoic acid

C12H7NO6 — CID 169332078

IUPAC3-(5-formylfuran-2-yl)-5-nitrobenzoic acid
SMILESO=Cc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H7NO6/c14-6-10-1-2-11(19-10)7-3-8(12(15)16)5-9(4-7)13(17)18/h1-6H,(H,15,16)
InChIKeyKSIPYSJIYFHPBW-UHFFFAOYSA-N
MW261.19 g/mol
LogP2.37
Rot. Bonds4

About 3-(5-formylfuran-2-yl)-5-nitrobenzoic acid

3-(5-formylfuran-2-yl)-5-nitrobenzoic acid (PubChem CID 169332078) has the molecular formula C12H7NO6 and a molecular weight of 261.19 g/mol. Its IUPAC name is 3-(5-formylfuran-2-yl)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-(5-formylfuran-2-yl)-5-nitrobenzoic acid
PubChem CID169332078
Molecular FormulaC12H7NO6
Molecular Weight261.19 g/mol
Exact Mass261.03
IUPAC Name3-(5-formylfuran-2-yl)-5-nitrobenzoic acid
SMILESO=Cc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)o1
InChIInChI=1S/C12H7NO6/c14-6-10-1-2-11(19-10)7-3-8(12(15)16)5-9(4-7)13(17)18/h1-6H,(H,15,16)
InChIKeyKSIPYSJIYFHPBW-UHFFFAOYSA-N
XLogP2.37
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid
CID 169334403
3-(5-formylthiophen-2-yl)-5-nitrobenzoic acid
CID 53225789
(E)-2-cyano-3-[5-(3,5-dinitrophenyl)furan-2-yl]prop-2-enamide
CID 94844730
5-(2,6-dimethyl-4-nitrophenyl)furan-2-carbaldehyde
CID 169332404
3-(4-hydroxyphenyl)-5-nitrobenzoic acid
CID 53225002
sodium;3,5-dinitrobenzoic acid;hydride
CID 173208447
3-(4-acetylphenyl)-5-nitrobenzoic acid
CID 53226058
3-(3-hydroxyphenyl)-5-nitrobenzoic acid
CID 53224979
2-(5-formylfuran-2-yl)-5-nitrobenzonitrile
CID 169331692
1-(3-nitrophenyl)-3-(5-phenylfuran-2-yl)prop-2-en-1-one
CID 4213357
(Z)-3-[5-(4-nitrophenyl)furan-2-yl]-2-sulfanylprop-2-enoic acid
CID 43839854
3-(4-methoxyphenyl)-5-nitrobenzoic acid
CID 53225450

Frequently Asked Questions

What is the IUPAC name of 3-(5-formylfuran-2-yl)-5-nitrobenzoic acid?
The IUPAC name of 3-(5-formylfuran-2-yl)-5-nitrobenzoic acid (CID 169332078) is 3-(5-formylfuran-2-yl)-5-nitrobenzoic acid.
What is the SMILES notation for 3-(5-formylfuran-2-yl)-5-nitrobenzoic acid?
The canonical SMILES for 3-(5-formylfuran-2-yl)-5-nitrobenzoic acid is O=Cc1ccc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)o1.
What is the InChIKey of 3-(5-formylfuran-2-yl)-5-nitrobenzoic acid?
The InChIKey is KSIPYSJIYFHPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO6/c14-6-10-1-2-11(19-10)7-3-8(12(15)16)5-9(4-7)13(17)18/h1-6H,(H,15,16).
What are the key properties of 3-(5-formylfuran-2-yl)-5-nitrobenzoic acid?
3-(5-formylfuran-2-yl)-5-nitrobenzoic acid has a molecular weight of 261.19 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-formylfuran-2-yl)-5-nitrobenzoic acid is sourced from PubChem (CID 169332078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).