5-(3-amino-2-methoxyphenyl)-2-methylfuran-3-carboxylic acid;5-(2-methoxy-3-nitrophenyl)-2-methylfuran-3-carboxylic acid

C26H24N2O10 — CID 159745020

IUPAC5-(3-amino-2-methoxyphenyl)-2-methylfuran-3-carboxylic acid;5-(2-methoxy-3-nitrophenyl)-2-methylfuran-3-carboxylic acid
SMILESCOc1c(-c2cc(C(=O)O)c(C)o2)cccc1[N+](=O)[O-].COc1c(N)cccc1-c1cc(C(=O)O)c(C)o1
InChIInChI=1S/C13H11NO6.C13H13NO4/c1-7-9(13(15)16)6-11(20-7)8-4-3-5-10(14(17)18)12(8)19-2;1-7-9(13(15)16)6-11(18-7)8-4-3-5-10(14)12(8)17-2/h3-6H,1-2H3,(H,15,16);3-6H,14H2,1-2H3,(H,15,16)
InChIKeyNCXZGPISIRUMLG-UHFFFAOYSA-N
MW524.48 g/mol
LogP5.41
Rot. Bonds7

About 5-(3-amino-2-methoxyphenyl)-2-methylfuran-3-carboxylic acid;5-(2-methoxy-3-nitrophenyl)-2-methylfuran-3-carboxylic acid

5-(3-amino-2-methoxyphenyl)-2-methylfuran-3-carboxylic acid;5-(2-methoxy-3-nitrophenyl)-2-methylfuran-3-carboxylic acid (PubChem CID 159745020) has the molecular formula C26H24N2O10 and a molecular weight of 524.48 g/mol. Its IUPAC name is 5-(3-amino-2-methoxyphenyl)-2-methylfuran-3-carboxylic acid;5-(2-methoxy-3-nitrophenyl)-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-amino-2-methoxyphenyl)-2-methylfuran-3-carboxylic acid;5-(2-methoxy-3-nitrophenyl)-2-methylfuran-3-carboxylic acid
PubChem CID159745020
Molecular FormulaC26H24N2O10
Molecular Weight524.48 g/mol
Exact Mass524.14
IUPAC Name5-(3-amino-2-methoxyphenyl)-2-methylfuran-3-carboxylic acid;5-(2-methoxy-3-nitrophenyl)-2-methylfuran-3-carboxylic acid
SMILESCOc1c(-c2cc(C(=O)O)c(C)o2)cccc1[N+](=O)[O-].COc1c(N)cccc1-c1cc(C(=O)O)c(C)o1
InChIInChI=1S/C13H11NO6.C13H13NO4/c1-7-9(13(15)16)6-11(20-7)8-4-3-5-10(14(17)18)12(8)19-2;1-7-9(13(15)16)6-11(18-7)8-4-3-5-10(14)12(8)17-2/h3-6H,1-2H3,(H,15,16);3-6H,14H2,1-2H3,(H,15,16)
InChIKeyNCXZGPISIRUMLG-UHFFFAOYSA-N
XLogP5.41
TPSA188.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.48
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-(3-amino-2-methoxyphenyl)thiophene-2-carboxylic acid;4-(2-methoxy-3-nitrophenyl)thiophene-2-carboxylic acid
CID 158634865
5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid
CID 17015024
2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394449
carbanide;2-methoxy-3-(2-methyltetrazol-5-yl)aniline;5-(2-methoxy-3-nitrophenyl)-2-methyltetrazole;palladium
CID 158623427
4-(2-methoxy-3-nitrophenyl)-2,5-dimethyl-1,3-oxazole
CID 166130645
3-amino-2-methoxybenzoic acid
CID 19849158
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid
CID 115551034
4,5-dimethoxyphthalic acid;3-nitrophthalic acid
CID 158686651
2-methoxy-3-nitrobenzoyl chloride
CID 21406531
2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
CID 50883106
3-amino-2-methoxy-5-nitrobenzoic acid
CID 131861934

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-2-methoxyphenyl)-2-methylfuran-3-carboxylic acid;5-(2-methoxy-3-nitrophenyl)-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-(3-amino-2-methoxyphenyl)-2-methylfuran-3-carboxylic acid;5-(2-methoxy-3-nitrophenyl)-2-methylfuran-3-carboxylic acid (CID 159745020) is 5-(3-amino-2-methoxyphenyl)-2-methylfuran-3-carboxylic acid;5-(2-methoxy-3-nitrophenyl)-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-(3-amino-2-methoxyphenyl)-2-methylfuran-3-carboxylic acid;5-(2-methoxy-3-nitrophenyl)-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-(3-amino-2-methoxyphenyl)-2-methylfuran-3-carboxylic acid;5-(2-methoxy-3-nitrophenyl)-2-methylfuran-3-carboxylic acid is COc1c(-c2cc(C(=O)O)c(C)o2)cccc1[N+](=O)[O-].COc1c(N)cccc1-c1cc(C(=O)O)c(C)o1.
What is the InChIKey of 5-(3-amino-2-methoxyphenyl)-2-methylfuran-3-carboxylic acid;5-(2-methoxy-3-nitrophenyl)-2-methylfuran-3-carboxylic acid?
The InChIKey is NCXZGPISIRUMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6.C13H13NO4/c1-7-9(13(15)16)6-11(20-7)8-4-3-5-10(14(17)18)12(8)19-2;1-7-9(13(15)16)6-11(18-7)8-4-3-5-10(14)12(8)17-2/h3-6H,1-2H3,(H,15,16);3-6H,14H2,1-2H3,(H,15,16).
What are the key properties of 5-(3-amino-2-methoxyphenyl)-2-methylfuran-3-carboxylic acid;5-(2-methoxy-3-nitrophenyl)-2-methylfuran-3-carboxylic acid?
5-(3-amino-2-methoxyphenyl)-2-methylfuran-3-carboxylic acid;5-(2-methoxy-3-nitrophenyl)-2-methylfuran-3-carboxylic acid has a molecular weight of 524.48 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-2-methoxyphenyl)-2-methylfuran-3-carboxylic acid;5-(2-methoxy-3-nitrophenyl)-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 159745020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).