[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate

C14H11BrN2O6 — CID 8014038

IUPAC[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(Br)o1
InChIInChI=1S/C14H11BrN2O6/c1-8-6-9(17(20)21)2-3-10(8)16-13(18)7-22-14(19)11-4-5-12(15)23-11/h2-6H,7H2,1H3,(H,16,18)
InChIKeyHVJLAIPISXXXLL-UHFFFAOYSA-N
MW383.15 g/mol
LogP3.05
Rot. Bonds5

About [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 8014038) has the molecular formula C14H11BrN2O6 and a molecular weight of 383.15 g/mol. Its IUPAC name is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
PubChem CID8014038
Molecular FormulaC14H11BrN2O6
Molecular Weight383.15 g/mol
Exact Mass381.98
IUPAC Name[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(Br)o1
InChIInChI=1S/C14H11BrN2O6/c1-8-6-9(17(20)21)2-3-10(8)16-13(18)7-22-14(19)11-4-5-12(15)23-11/h2-6H,7H2,1H3,(H,16,18)
InChIKeyHVJLAIPISXXXLL-UHFFFAOYSA-N
XLogP3.05
TPSA111.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.15
LogP ≤ 53.05
H-Bond Donors ≤ 51
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-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2573753
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 7355720
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861709
2-(4-ethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3389799
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 18280294
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)acetate
CID 7879587
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate
CID 2589494
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849159
trans-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8019633
2-(2-methyl-4-nitrophenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 19237188
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838147

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 8014038) is [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate is Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccc(Br)o1.
What is the InChIKey of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
The InChIKey is HVJLAIPISXXXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O6/c1-8-6-9(17(20)21)2-3-10(8)16-13(18)7-22-14(19)11-4-5-12(15)23-11/h2-6H,7H2,1H3,(H,16,18).
What are the key properties of [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate?
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 383.15 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 8014038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).