2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(diaminomethylideneamino)-4-oxobutanoate

C11H16N6O5 — CID 11243876

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(diaminomethylideneamino)-4-oxobutanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)N=C(N)N
InChIInChI=1S/C11H16N6O5/c1-7-14-6-9(17(20)21)16(7)4-5-22-10(19)3-2-8(18)15-11(12)13/h6H,2-5H2,1H3,(H4,12,13,15,18)
InChIKeyZRAJMXAZAGDBPY-UHFFFAOYSA-N
MW312.29 g/mol
LogP-0.78
Rot. Bonds7

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(diaminomethylideneamino)-4-oxobutanoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(diaminomethylideneamino)-4-oxobutanoate (PubChem CID 11243876) has the molecular formula C11H16N6O5 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(diaminomethylideneamino)-4-oxobutanoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(diaminomethylideneamino)-4-oxobutanoate
PubChem CID11243876
Molecular FormulaC11H16N6O5
Molecular Weight312.29 g/mol
Exact Mass312.12
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(diaminomethylideneamino)-4-oxobutanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)N=C(N)N
InChIInChI=1S/C11H16N6O5/c1-7-14-6-9(17(20)21)16(7)4-5-22-10(19)3-2-8(18)15-11(12)13/h6H,2-5H2,1H3,(H4,12,13,15,18)
InChIKeyZRAJMXAZAGDBPY-UHFFFAOYSA-N
XLogP-0.78
TPSA168.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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': '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-(diaminomethylideneamino)-4-oxobutanoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(diaminomethylideneamino)-4-oxobutanoate (CID 11243876) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(diaminomethylideneamino)-4-oxobutanoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(diaminomethylideneamino)-4-oxobutanoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(diaminomethylideneamino)-4-oxobutanoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)N=C(N)N.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(diaminomethylideneamino)-4-oxobutanoate?
The InChIKey is ZRAJMXAZAGDBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O5/c1-7-14-6-9(17(20)21)16(7)4-5-22-10(19)3-2-8(18)15-11(12)13/h6H,2-5H2,1H3,(H4,12,13,15,18).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(diaminomethylideneamino)-4-oxobutanoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(diaminomethylideneamino)-4-oxobutanoate has a molecular weight of 312.29 g/mol, XLogP of -0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(diaminomethylideneamino)-4-oxobutanoate is sourced from PubChem (CID 11243876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).