2-methyl-5-[[methyl-[2-(2-nitroanilino)acetyl]amino]methyl]furan-3-carboxylic acid

C16H17N3O6 — CID 119221736

IUPAC2-methyl-5-[[methyl-[2-(2-nitroanilino)acetyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)CNc2ccccc2[N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C16H17N3O6/c1-10-12(16(21)22)7-11(25-10)9-18(2)15(20)8-17-13-5-3-4-6-14(13)19(23)24/h3-7,17H,8-9H2,1-2H3,(H,21,22)
InChIKeyZCKGWIOZQCYSJK-UHFFFAOYSA-N
MW347.33 g/mol
LogP2.26
Rot. Bonds7

About 2-methyl-5-[[methyl-[2-(2-nitroanilino)acetyl]amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[methyl-[2-(2-nitroanilino)acetyl]amino]methyl]furan-3-carboxylic acid (PubChem CID 119221736) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is 2-methyl-5-[[methyl-[2-(2-nitroanilino)acetyl]amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[methyl-[2-(2-nitroanilino)acetyl]amino]methyl]furan-3-carboxylic acid
PubChem CID119221736
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Name2-methyl-5-[[methyl-[2-(2-nitroanilino)acetyl]amino]methyl]furan-3-carboxylic acid
SMILESCc1oc(CN(C)C(=O)CNc2ccccc2[N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C16H17N3O6/c1-10-12(16(21)22)7-11(25-10)9-18(2)15(20)8-17-13-5-3-4-6-14(13)19(23)24/h3-7,17H,8-9H2,1-2H3,(H,21,22)
InChIKeyZCKGWIOZQCYSJK-UHFFFAOYSA-N
XLogP2.26
TPSA125.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-methyl-5-[[methyl-[2-(2-methylphenyl)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119222717
5-[[[2-(butanoylamino)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222497
5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222647
2-methyl-5-[(2-methyl-6-nitroanilino)methyl]furan-3-carboxylic acid
CID 115551034
2-methyl-5-[[methyl-[2-(thiophene-2-carbonylamino)acetyl]amino]methyl]furan-3-carboxylic acid
CID 120522848
2-methyl-5-[(2-nitrophenoxy)methyl]furan-3-carboxylic acid
CID 43394449
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-(2-nitroanilino)acetamide
CID 119655425
5-[(5-bromo-2-nitroanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 65341989
5-[[(2-methoxyacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222157
2-methyl-5-[[methyl-[4-(2-methylphenoxy)butanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222646
5-[[(2,2-difluoro-2-phenylacetyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222476
5-[[[2-(3-fluorophenyl)acetyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222738

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[methyl-[2-(2-nitroanilino)acetyl]amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[methyl-[2-(2-nitroanilino)acetyl]amino]methyl]furan-3-carboxylic acid (CID 119221736) is 2-methyl-5-[[methyl-[2-(2-nitroanilino)acetyl]amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[methyl-[2-(2-nitroanilino)acetyl]amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[methyl-[2-(2-nitroanilino)acetyl]amino]methyl]furan-3-carboxylic acid is Cc1oc(CN(C)C(=O)CNc2ccccc2[N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[[methyl-[2-(2-nitroanilino)acetyl]amino]methyl]furan-3-carboxylic acid?
The InChIKey is ZCKGWIOZQCYSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-10-12(16(21)22)7-11(25-10)9-18(2)15(20)8-17-13-5-3-4-6-14(13)19(23)24/h3-7,17H,8-9H2,1-2H3,(H,21,22).
What are the key properties of 2-methyl-5-[[methyl-[2-(2-nitroanilino)acetyl]amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[methyl-[2-(2-nitroanilino)acetyl]amino]methyl]furan-3-carboxylic acid has a molecular weight of 347.33 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[methyl-[2-(2-nitroanilino)acetyl]amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 119221736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).