diethyl 2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanedioate

C12H16N4O7 — CID 135408975

IUPACdiethyl 2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanedioate
SMILESCCOC(=O)CC(NC(=O)c1nc[nH]c1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C12H16N4O7/c1-3-22-8(17)5-7(12(19)23-4-2)15-11(18)9-10(16(20)21)14-6-13-9/h6-7H,3-5H2,1-2H3,(H,13,14)(H,15,18)
InChIKeySWRNPPNDMCHMOG-UHFFFAOYSA-N
MW328.28 g/mol
LogP-0.07
Rot. Bonds8

About diethyl 2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanedioate

diethyl 2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanedioate (PubChem CID 135408975) has the molecular formula C12H16N4O7 and a molecular weight of 328.28 g/mol. Its IUPAC name is diethyl 2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanedioate
PubChem CID135408975
Molecular FormulaC12H16N4O7
Molecular Weight328.28 g/mol
Exact Mass328.10
IUPAC Namediethyl 2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanedioate
SMILESCCOC(=O)CC(NC(=O)c1nc[nH]c1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C12H16N4O7/c1-3-22-8(17)5-7(12(19)23-4-2)15-11(18)9-10(16(20)21)14-6-13-9/h6-7H,3-5H2,1-2H3,(H,13,14)(H,15,18)
InChIKeySWRNPPNDMCHMOG-UHFFFAOYSA-N
XLogP-0.07
TPSA153.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 diethyl 2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanedioate?
The IUPAC name of diethyl 2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanedioate (CID 135408975) is diethyl 2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanedioate.
What is the SMILES notation for diethyl 2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanedioate?
The canonical SMILES for diethyl 2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanedioate is CCOC(=O)CC(NC(=O)c1nc[nH]c1[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanedioate?
The InChIKey is SWRNPPNDMCHMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O7/c1-3-22-8(17)5-7(12(19)23-4-2)15-11(18)9-10(16(20)21)14-6-13-9/h6-7H,3-5H2,1-2H3,(H,13,14)(H,15,18).
What are the key properties of diethyl 2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanedioate?
diethyl 2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanedioate has a molecular weight of 328.28 g/mol, XLogP of -0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanedioate is sourced from PubChem (CID 135408975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).