5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid

C11H8N2O5 — CID 68606562

IUPAC5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid
SMILESNc1ccc(-c2ccc(C(=O)O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N2O5/c12-7-2-1-6(5-8(7)13(16)17)9-3-4-10(18-9)11(14)15/h1-5H,12H2,(H,14,15)
InChIKeyIPLQMWXNVIZNBH-UHFFFAOYSA-N
MW248.19 g/mol
LogP2.14
Rot. Bonds3

About 5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid

5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid (PubChem CID 68606562) has the molecular formula C11H8N2O5 and a molecular weight of 248.19 g/mol. Its IUPAC name is 5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid
PubChem CID68606562
Molecular FormulaC11H8N2O5
Molecular Weight248.19 g/mol
Exact Mass248.04
IUPAC Name5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid
SMILESNc1ccc(-c2ccc(C(=O)O)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C11H8N2O5/c12-7-2-1-6(5-8(7)13(16)17)9-3-4-10(18-9)11(14)15/h1-5H,12H2,(H,14,15)
InChIKeyIPLQMWXNVIZNBH-UHFFFAOYSA-N
XLogP2.14
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-(4-amino-3-nitrophenyl)-2-nitroaniline
CID 3106720
3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-3-oxopropanoic acid
CID 170887197
ethyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911134
5-(4-amino-3-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 112632051
4-(4-amino-3-nitrophenyl)-2-nitrophenol
CID 91740397
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
5-(2,6-dichloro-4-nitrophenyl)furan-2-carboxylic acid
CID 745871
cyclopenta[b]pyran-2-carboxylic acid
CID 141029031
5-(4-nitrophenyl)furan-2-carboxylate
CID 4616197
5-(3-carboxy-4-hydroxyphenyl)furan-2-carboxylic acid
CID 57339526
5-(2-chloro-5-nitrophenyl)furan-2-carboxylic acid
CID 960728
prop-2-ynyl 5-(4-methyl-3-nitrophenyl)furan-2-carboxylate
CID 95911136

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid?
The IUPAC name of 5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid (CID 68606562) is 5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid is Nc1ccc(-c2ccc(C(=O)O)o2)cc1[N+](=O)[O-].
What is the InChIKey of 5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid?
The InChIKey is IPLQMWXNVIZNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5/c12-7-2-1-6(5-8(7)13(16)17)9-3-4-10(18-9)11(14)15/h1-5H,12H2,(H,14,15).
What are the key properties of 5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid?
5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid has a molecular weight of 248.19 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-3-nitrophenyl)furan-2-carboxylic acid is sourced from PubChem (CID 68606562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).