2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-(diaminomethylideneamino)-2-oxoethoxy]acetate

C11H16N6O6 — CID 11278866

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-(diaminomethylideneamino)-2-oxoethoxy]acetate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)COCC(=O)N=C(N)N
InChIInChI=1S/C11H16N6O6/c1-7-14-4-9(17(20)21)16(7)2-3-23-10(19)6-22-5-8(18)15-11(12)13/h4H,2-3,5-6H2,1H3,(H4,12,13,15,18)
InChIKeyVIEHXBLTYGYATB-UHFFFAOYSA-N
MW328.29 g/mol
LogP-1.54
Rot. Bonds8

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-(diaminomethylideneamino)-2-oxoethoxy]acetate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-(diaminomethylideneamino)-2-oxoethoxy]acetate (PubChem CID 11278866) 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 2-[2-(diaminomethylideneamino)-2-oxoethoxy]acetate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-(diaminomethylideneamino)-2-oxoethoxy]acetate
PubChem CID11278866
Molecular FormulaC11H16N6O6
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-(diaminomethylideneamino)-2-oxoethoxy]acetate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)COCC(=O)N=C(N)N
InChIInChI=1S/C11H16N6O6/c1-7-14-4-9(17(20)21)16(7)2-3-23-10(19)6-22-5-8(18)15-11(12)13/h4H,2-3,5-6H2,1H3,(H4,12,13,15,18)
InChIKeyVIEHXBLTYGYATB-UHFFFAOYSA-N
XLogP-1.54
TPSA177.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-chloroacetate
CID 13339446
2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
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(Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid
CID 16645655
2-[bis[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-2-oxoethyl]amino]acetate
CID 86306571
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 171853857
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate
CID 13339448
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate
CID 143197186
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate
CID 141294628
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
CID 141294627
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate
CID 60541994
2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate
CID 83083017
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-formylbenzoate
CID 10542447

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-(diaminomethylideneamino)-2-oxoethoxy]acetate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-(diaminomethylideneamino)-2-oxoethoxy]acetate (CID 11278866) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-(diaminomethylideneamino)-2-oxoethoxy]acetate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-(diaminomethylideneamino)-2-oxoethoxy]acetate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-(diaminomethylideneamino)-2-oxoethoxy]acetate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)COCC(=O)N=C(N)N.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-(diaminomethylideneamino)-2-oxoethoxy]acetate?
The InChIKey is VIEHXBLTYGYATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O6/c1-7-14-4-9(17(20)21)16(7)2-3-23-10(19)6-22-5-8(18)15-11(12)13/h4H,2-3,5-6H2,1H3,(H4,12,13,15,18).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-(diaminomethylideneamino)-2-oxoethoxy]acetate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-(diaminomethylideneamino)-2-oxoethoxy]acetate has a molecular weight of 328.29 g/mol, XLogP of -1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-[2-(diaminomethylideneamino)-2-oxoethoxy]acetate is sourced from PubChem (CID 11278866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).