butyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate

C11H18N4O4 — CID 13011480

IUPACbutyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate
SMILESCCCCOC(=O)NCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C11H18N4O4/c1-3-4-7-19-11(16)12-5-6-14-9(2)13-8-10(14)15(17)18/h8H,3-7H2,1-2H3,(H,12,16)
InChIKeyZVXJZESMFLSRPN-UHFFFAOYSA-N
MW270.29 g/mol
LogP1.63
Rot. Bonds7

About butyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate

butyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate (PubChem CID 13011480) has the molecular formula C11H18N4O4 and a molecular weight of 270.29 g/mol. Its IUPAC name is butyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate
PubChem CID13011480
Molecular FormulaC11H18N4O4
Molecular Weight270.29 g/mol
Exact Mass270.13
IUPAC Namebutyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate
SMILESCCCCOC(=O)NCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C11H18N4O4/c1-3-4-7-19-11(16)12-5-6-14-9(2)13-8-10(14)15(17)18/h8H,3-7H2,1-2H3,(H,12,16)
InChIKeyZVXJZESMFLSRPN-UHFFFAOYSA-N
XLogP1.63
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

Ronidazole
CID 5094
Bamnidazole
CID 71407
2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-cyclohexylcarbamate
CID 162675240
1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl N-cyclohexylcarbamate
CID 162676650
N-[2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl]acetamide
CID 12720381
methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate
CID 325324
ethyl (2S)-2-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]propanoate
CID 76315690
N-(3-hydroxypropyl)-2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetamide
CID 3489205
Imidazole1nndimethylcarbamoylethyl2methyl5nitro
CID 23274581
Ronidazole-d3
CID 16212243
ethyl (2-(2-methyl-1H-imidazol-1-yl)ethyl)carbamate
CID 52992830
(2-Me-5-NO2-imidoazol-2yl)Et-carbamic acid, i-Pr
CID 13011479

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate?
The IUPAC name of butyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate (CID 13011480) is butyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate.
What is the SMILES notation for butyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate?
The canonical SMILES for butyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate is CCCCOC(=O)NCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of butyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate?
The InChIKey is ZVXJZESMFLSRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4/c1-3-4-7-19-11(16)12-5-6-14-9(2)13-8-10(14)15(17)18/h8H,3-7H2,1-2H3,(H,12,16).
What are the key properties of butyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate?
butyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate has a molecular weight of 270.29 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate is sourced from PubChem (CID 13011480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).