2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate

C7H9N4O4- — CID 7200415

IUPAC2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate
SMILESCc1nc([N+](=O)[O-])c(NCC(=O)[O-])n1C
InChIInChI=1S/C7H10N4O4/c1-4-9-7(11(14)15)6(10(4)2)8-3-5(12)13/h8H,3H2,1-2H3,(H,12,13)/p-1
InChIKeyKJTKPBACDDFPHU-UHFFFAOYSA-M
MW213.17 g/mol
LogP-1.20
Rot. Bonds4

About 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate

2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate (PubChem CID 7200415) has the molecular formula C7H9N4O4- and a molecular weight of 213.17 g/mol. Its IUPAC name is 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate.

Molecular Properties

Compound Name2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate
PubChem CID7200415
Molecular FormulaC7H9N4O4-
Molecular Weight213.17 g/mol
Exact Mass213.06
IUPAC Name2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate
SMILESCc1nc([N+](=O)[O-])c(NCC(=O)[O-])n1C
InChIInChI=1S/C7H10N4O4/c1-4-9-7(11(14)15)6(10(4)2)8-3-5(12)13/h8H,3H2,1-2H3,(H,12,13)/p-1
InChIKeyKJTKPBACDDFPHU-UHFFFAOYSA-M
XLogP-1.20
TPSA113.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.17
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate?
The IUPAC name of 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate (CID 7200415) is 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate.
What is the SMILES notation for 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate?
The canonical SMILES for 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate is Cc1nc([N+](=O)[O-])c(NCC(=O)[O-])n1C.
What is the InChIKey of 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate?
The InChIKey is KJTKPBACDDFPHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10N4O4/c1-4-9-7(11(14)15)6(10(4)2)8-3-5(12)13/h8H,3H2,1-2H3,(H,12,13)/p-1.
What are the key properties of 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate?
2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate has a molecular weight of 213.17 g/mol, XLogP of -1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]acetate is sourced from PubChem (CID 7200415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).