2-methyl-5-[[methyl-(2-methyl-4-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid

C16H16N2O6 — CID 119222807

IUPAC2-methyl-5-[[methyl-(2-methyl-4-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N(C)Cc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C16H16N2O6/c1-9-6-11(18(22)23)4-5-13(9)15(19)17(3)8-12-7-14(16(20)21)10(2)24-12/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeyHOVQNRMGHSYQMM-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.78
Rot. Bonds5

About 2-methyl-5-[[methyl-(2-methyl-4-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid

2-methyl-5-[[methyl-(2-methyl-4-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid (PubChem CID 119222807) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-methyl-5-[[methyl-(2-methyl-4-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[methyl-(2-methyl-4-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid
PubChem CID119222807
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name2-methyl-5-[[methyl-(2-methyl-4-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid
SMILESCc1cc([N+](=O)[O-])ccc1C(=O)N(C)Cc1cc(C(=O)O)c(C)o1
InChIInChI=1S/C16H16N2O6/c1-9-6-11(18(22)23)4-5-13(9)15(19)17(3)8-12-7-14(16(20)21)10(2)24-12/h4-7H,8H2,1-3H3,(H,20,21)
InChIKeyHOVQNRMGHSYQMM-UHFFFAOYSA-N
XLogP2.78
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222158
2-methyl-5-[[methyl-[2-(4-nitrophenyl)sulfanylpropanoyl]amino]methyl]furan-3-carboxylic acid
CID 119222609
2-methyl-5-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]furan-3-carboxylic acid
CID 119222034
N-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide
CID 62682941
5-[[[4-(dimethylsulfamoyl)benzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222465
5-[[[4-(cyclopropylamino)-3-nitrobenzoyl]-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222647
2-methyl-5-[[methyl-[4-(trifluoromethyl)benzoyl]amino]methyl]furan-3-carboxylic acid
CID 75383714
2-methyl-5-[[methyl-[2-(2-methylphenyl)acetyl]amino]methyl]furan-3-carboxylic acid
CID 119222717
2-methyl-5-[(4-nitroanilino)methyl]furan-3-carboxylic acid
CID 61024313
5-[[(4-ethoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119222002
2-methyl-5-[[methyl-(6-methylpyridine-2-carbonyl)amino]methyl]furan-3-carboxylic acid
CID 119221765
5-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-2-methylfuran-3-carboxylic acid
CID 119942685

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[methyl-(2-methyl-4-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[[methyl-(2-methyl-4-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid (CID 119222807) is 2-methyl-5-[[methyl-(2-methyl-4-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[methyl-(2-methyl-4-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[methyl-(2-methyl-4-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid is Cc1cc([N+](=O)[O-])ccc1C(=O)N(C)Cc1cc(C(=O)O)c(C)o1.
What is the InChIKey of 2-methyl-5-[[methyl-(2-methyl-4-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid?
The InChIKey is HOVQNRMGHSYQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-9-6-11(18(22)23)4-5-13(9)15(19)17(3)8-12-7-14(16(20)21)10(2)24-12/h4-7H,8H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-5-[[methyl-(2-methyl-4-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid?
2-methyl-5-[[methyl-(2-methyl-4-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid has a molecular weight of 332.31 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[methyl-(2-methyl-4-nitrobenzoyl)amino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 119222807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).