5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid

C13H12N2O6 — CID 104609314

IUPAC5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid
SMILESCOc1ccc(NCc2cc(C(=O)O)co2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O6/c1-20-12-3-2-9(5-11(12)15(18)19)14-6-10-4-8(7-21-10)13(16)17/h2-5,7,14H,6H2,1H3,(H,16,17)
InChIKeyYMOSGMPCVFWVGK-UHFFFAOYSA-N
MW292.25 g/mol
LogP2.51
Rot. Bonds6

About 5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid

5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid (PubChem CID 104609314) has the molecular formula C13H12N2O6 and a molecular weight of 292.25 g/mol. Its IUPAC name is 5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid
PubChem CID104609314
Molecular FormulaC13H12N2O6
Molecular Weight292.25 g/mol
Exact Mass292.07
IUPAC Name5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid
SMILESCOc1ccc(NCc2cc(C(=O)O)co2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12N2O6/c1-20-12-3-2-9(5-11(12)15(18)19)14-6-10-4-8(7-21-10)13(16)17/h2-5,7,14H,6H2,1H3,(H,16,17)
InChIKeyYMOSGMPCVFWVGK-UHFFFAOYSA-N
XLogP2.51
TPSA114.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

methyl 5-[(3-chloro-4-methoxyanilino)methyl]furan-3-carboxylate
CID 104585623
4-[(4-methoxycarbonylfuran-2-yl)methylamino]benzoic acid
CID 104608179
5-[(2-methoxy-4-methylanilino)methyl]furan-3-carboxylic acid
CID 104608703
5-[(5-carbamoyl-2-methoxyanilino)methyl]furan-3-carboxylic acid
CID 104608517
5-[(3-chloro-4-methylanilino)methyl]furan-3-carboxylic acid
CID 113432410
5-(4-methoxy-3-nitroanilino)pentanoic acid
CID 113385266
5-[(2-methoxy-4-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 62267266
methyl 5-[(4-chloro-3-methoxyanilino)methyl]furan-3-carboxylate
CID 107272142
5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid
CID 104608239
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82096092
N-(4-methoxy-3-nitrophenyl)propanamide
CID 2995377

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid (CID 104609314) is 5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid is COc1ccc(NCc2cc(C(=O)O)co2)cc1[N+](=O)[O-].
What is the InChIKey of 5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid?
The InChIKey is YMOSGMPCVFWVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O6/c1-20-12-3-2-9(5-11(12)15(18)19)14-6-10-4-8(7-21-10)13(16)17/h2-5,7,14H,6H2,1H3,(H,16,17).
What are the key properties of 5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid?
5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid has a molecular weight of 292.25 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxy-3-nitroanilino)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104609314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).