ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate

C11H16N4O5 — CID 135408973

IUPACethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate
SMILESCCOC(=O)C(NC(=O)c1nc[nH]c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C11H16N4O5/c1-4-20-11(17)7(6(2)3)14-10(16)8-9(15(18)19)13-5-12-8/h5-7H,4H2,1-3H3,(H,12,13)(H,14,16)
InChIKeyWBBTYUYBRSPDFF-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.64
Rot. Bonds6

About ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate

ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate (PubChem CID 135408973) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate
PubChem CID135408973
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Nameethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate
SMILESCCOC(=O)C(NC(=O)c1nc[nH]c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C11H16N4O5/c1-4-20-11(17)7(6(2)3)14-10(16)8-9(15(18)19)13-5-12-8/h5-7H,4H2,1-3H3,(H,12,13)(H,14,16)
InChIKeyWBBTYUYBRSPDFF-UHFFFAOYSA-N
XLogP0.64
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.64
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate?
The IUPAC name of ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate (CID 135408973) is ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate is CCOC(=O)C(NC(=O)c1nc[nH]c1[N+](=O)[O-])C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate?
The InChIKey is WBBTYUYBRSPDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-4-20-11(17)7(6(2)3)14-10(16)8-9(15(18)19)13-5-12-8/h5-7H,4H2,1-3H3,(H,12,13)(H,14,16).
What are the key properties of ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate?
ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate has a molecular weight of 284.27 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate is sourced from PubChem (CID 135408973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).