(2-carbamoyl-4-nitroanilino) 2-oxobutanoate

C11H11N3O6 — CID 91448131

IUPAC(2-carbamoyl-4-nitroanilino) 2-oxobutanoate
SMILESCCC(=O)C(=O)ONc1ccc([N+](=O)[O-])cc1C(N)=O
InChIInChI=1S/C11H11N3O6/c1-2-9(15)11(17)20-13-8-4-3-6(14(18)19)5-7(8)10(12)16/h3-5,13H,2H2,1H3,(H2,12,16)
InChIKeyWKZUADMCZYRKOO-UHFFFAOYSA-N
MW281.22 g/mol
LogP0.54
Rot. Bonds6

About (2-carbamoyl-4-nitroanilino) 2-oxobutanoate

(2-carbamoyl-4-nitroanilino) 2-oxobutanoate (PubChem CID 91448131) has the molecular formula C11H11N3O6 and a molecular weight of 281.22 g/mol. Its IUPAC name is (2-carbamoyl-4-nitroanilino) 2-oxobutanoate.

Molecular Properties

Compound Name(2-carbamoyl-4-nitroanilino) 2-oxobutanoate
PubChem CID91448131
Molecular FormulaC11H11N3O6
Molecular Weight281.22 g/mol
Exact Mass281.06
IUPAC Name(2-carbamoyl-4-nitroanilino) 2-oxobutanoate
SMILESCCC(=O)C(=O)ONc1ccc([N+](=O)[O-])cc1C(N)=O
InChIInChI=1S/C11H11N3O6/c1-2-9(15)11(17)20-13-8-4-3-6(14(18)19)5-7(8)10(12)16/h3-5,13H,2H2,1H3,(H2,12,16)
InChIKeyWKZUADMCZYRKOO-UHFFFAOYSA-N
XLogP0.54
TPSA141.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid
CID 79792901
2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid
CID 61264170
2-[(2-methyl-2-methylsulfanylpropyl)amino]-5-nitrobenzamide
CID 133327327
2-ethyl-4-nitrobenzamide
CID 22004501
2-[(1-amino-2,4-dimethylpentan-2-yl)amino]-5-nitrobenzamide
CID 115310146
2-[[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]amino]-5-nitrobenzamide
CID 133301141
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
2-(2-amino-2-methylbutoxy)-5-nitrobenzamide
CID 64574498
2-aminooxy-5-nitrobenzamide
CID 79421918
(2,4-dinitroanilino) 2-methylpropanoate
CID 19598617

Frequently Asked Questions

What is the IUPAC name of (2-carbamoyl-4-nitroanilino) 2-oxobutanoate?
The IUPAC name of (2-carbamoyl-4-nitroanilino) 2-oxobutanoate (CID 91448131) is (2-carbamoyl-4-nitroanilino) 2-oxobutanoate.
What is the SMILES notation for (2-carbamoyl-4-nitroanilino) 2-oxobutanoate?
The canonical SMILES for (2-carbamoyl-4-nitroanilino) 2-oxobutanoate is CCC(=O)C(=O)ONc1ccc([N+](=O)[O-])cc1C(N)=O.
What is the InChIKey of (2-carbamoyl-4-nitroanilino) 2-oxobutanoate?
The InChIKey is WKZUADMCZYRKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O6/c1-2-9(15)11(17)20-13-8-4-3-6(14(18)19)5-7(8)10(12)16/h3-5,13H,2H2,1H3,(H2,12,16).
What are the key properties of (2-carbamoyl-4-nitroanilino) 2-oxobutanoate?
(2-carbamoyl-4-nitroanilino) 2-oxobutanoate has a molecular weight of 281.22 g/mol, XLogP of 0.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoyl-4-nitroanilino) 2-oxobutanoate is sourced from PubChem (CID 91448131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).