2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[(E)-N'-hydroxycarbamimidoyl]amino]-4-oxobutanoate

C11H16N6O6 — CID 135773499

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[(E)-N'-hydroxycarbamimidoyl]amino]-4-oxobutanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)N/C(N)=N/O
InChIInChI=1S/C11H16N6O6/c1-7-13-6-9(17(21)22)16(7)4-5-23-10(19)3-2-8(18)14-11(12)15-20/h6,20H,2-5H2,1H3,(H3,12,14,15,18)
InChIKeyFJGUZCHAUIGGAL-UHFFFAOYSA-N
MW328.29 g/mol
LogP-0.76
Rot. Bonds7

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[(E)-N'-hydroxycarbamimidoyl]amino]-4-oxobutanoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[(E)-N'-hydroxycarbamimidoyl]amino]-4-oxobutanoate (PubChem CID 135773499) has the molecular formula C11H16N6O6 and a molecular weight of 328.29 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[(E)-N'-hydroxycarbamimidoyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[(E)-N'-hydroxycarbamimidoyl]amino]-4-oxobutanoate
PubChem CID135773499
Molecular FormulaC11H16N6O6
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[(E)-N'-hydroxycarbamimidoyl]amino]-4-oxobutanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)N/C(N)=N/O
InChIInChI=1S/C11H16N6O6/c1-7-13-6-9(17(21)22)16(7)4-5-23-10(19)3-2-8(18)14-11(12)15-20/h6,20H,2-5H2,1H3,(H3,12,14,15,18)
InChIKeyFJGUZCHAUIGGAL-UHFFFAOYSA-N
XLogP-0.76
TPSA174.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[(E)-N'-hydroxycarbamimidoyl]amino]-4-oxobutanoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[(E)-N'-hydroxycarbamimidoyl]amino]-4-oxobutanoate (CID 135773499) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[(E)-N'-hydroxycarbamimidoyl]amino]-4-oxobutanoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[(E)-N'-hydroxycarbamimidoyl]amino]-4-oxobutanoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[(E)-N'-hydroxycarbamimidoyl]amino]-4-oxobutanoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)N/C(N)=N/O.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[(E)-N'-hydroxycarbamimidoyl]amino]-4-oxobutanoate?
The InChIKey is FJGUZCHAUIGGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O6/c1-7-13-6-9(17(21)22)16(7)4-5-23-10(19)3-2-8(18)14-11(12)15-20/h6,20H,2-5H2,1H3,(H3,12,14,15,18).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[(E)-N'-hydroxycarbamimidoyl]amino]-4-oxobutanoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[(E)-N'-hydroxycarbamimidoyl]amino]-4-oxobutanoate has a molecular weight of 328.29 g/mol, XLogP of -0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-[[(E)-N'-hydroxycarbamimidoyl]amino]-4-oxobutanoate is sourced from PubChem (CID 135773499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).