5-nitrofuran-2-carboxylic acid

C5H3NO5 — CID 12577

IUPAC5-nitrofuran-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)
InChIKeyIODMEDPPCXSFLD-UHFFFAOYSA-N
MW157.08 g/mol
LogP0.89
Rot. Bonds2

About 5-nitrofuran-2-carboxylic acid

5-nitrofuran-2-carboxylic acid (PubChem CID 12577) has the molecular formula C5H3NO5 and a molecular weight of 157.08 g/mol. Its IUPAC name is 5-nitrofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-nitrofuran-2-carboxylic acid
PubChem CID12577
Molecular FormulaC5H3NO5
Molecular Weight157.08 g/mol
Exact Mass157.00
IUPAC Name5-nitrofuran-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)
InChIKeyIODMEDPPCXSFLD-UHFFFAOYSA-N
XLogP0.89
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.08
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-Nitrofurfural
CID 12774
3-(5-Nitro-2-furyl)acrylic acid
CID 702695
5-Nitro-2-furanmethanediol diacetate
CID 7097
Methyl 5-nitro-2-furoate
CID 94882
2-(Methoxymethyl)-5-nitrofuran
CID 11469
2-Acetyl-5-nitrofuran
CID 21348
5-Nitrofurfuryl alcohol
CID 17230
Ethyl 5-nitro-2-furoate
CID 70341
5-Nitrofuroyl chloride
CID 90711
5-Nitrofurfuryl acetate
CID 79412
2-Furancarboxylic acid, 5-nitro-, propyl ester
CID 29906
3-(5-Nitrofuran-2-carbonyl)oxypropyl 5-nitrofuran-2-carboxylate
CID 18287527

Frequently Asked Questions

What is the IUPAC name of 5-nitrofuran-2-carboxylic acid?
The IUPAC name of 5-nitrofuran-2-carboxylic acid (CID 12577) is 5-nitrofuran-2-carboxylic acid.
What is the SMILES notation for 5-nitrofuran-2-carboxylic acid?
The canonical SMILES for 5-nitrofuran-2-carboxylic acid is O=C(O)c1ccc([N+](=O)[O-])o1.
What is the InChIKey of 5-nitrofuran-2-carboxylic acid?
The InChIKey is IODMEDPPCXSFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8).
What are the key properties of 5-nitrofuran-2-carboxylic acid?
5-nitrofuran-2-carboxylic acid has a molecular weight of 157.08 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitrofuran-2-carboxylic acid is sourced from PubChem (CID 12577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).