2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-methylcarbamate

C8H12N4O4 — CID 91360071

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-methylcarbamate
SMILESCNC(=O)OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C8H12N4O4/c1-6-10-5-7(12(14)15)11(6)3-4-16-8(13)9-2/h5H,3-4H2,1-2H3,(H,9,13)
InChIKeyREQUQARDQJCTLT-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.46
Rot. Bonds4

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-methylcarbamate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-methylcarbamate (PubChem CID 91360071) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-methylcarbamate
PubChem CID91360071
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-methylcarbamate
SMILESCNC(=O)OCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C8H12N4O4/c1-6-10-5-7(12(14)15)11(6)3-4-16-8(13)9-2/h5H,3-4H2,1-2H3,(H,9,13)
InChIKeyREQUQARDQJCTLT-UHFFFAOYSA-N
XLogP0.46
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methyl-5-nitroimidazol-1-yl)ethyl N-methylcarbamate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-methylcarbamate (CID 91360071) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-methylcarbamate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-methylcarbamate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-methylcarbamate is CNC(=O)OCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-methylcarbamate?
The InChIKey is REQUQARDQJCTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-6-10-5-7(12(14)15)11(6)3-4-16-8(13)9-2/h5H,3-4H2,1-2H3,(H,9,13).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-methylcarbamate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-methylcarbamate has a molecular weight of 228.21 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-methylcarbamate is sourced from PubChem (CID 91360071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).