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

C10H16N4O4 — CID 13011479

IUPACpropan-2-yl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate
SMILESCc1ncc([N+](=O)[O-])n1CCNC(=O)OC(C)C
InChIInChI=1S/C10H16N4O4/c1-7(2)18-10(15)11-4-5-13-8(3)12-6-9(13)14(16)17/h6-7H,4-5H2,1-3H3,(H,11,15)
InChIKeyRPRHSYWLKSJGOV-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.23
Rot. Bonds5

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

propan-2-yl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate (PubChem CID 13011479) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is propan-2-yl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate
PubChem CID13011479
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Namepropan-2-yl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate
SMILESCc1ncc([N+](=O)[O-])n1CCNC(=O)OC(C)C
InChIInChI=1S/C10H16N4O4/c1-7(2)18-10(15)11-4-5-13-8(3)12-6-9(13)14(16)17/h6-7H,4-5H2,1-3H3,(H,11,15)
InChIKeyRPRHSYWLKSJGOV-UHFFFAOYSA-N
XLogP1.23
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.23
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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Related Compounds

Ronidazole
CID 5094
Bamnidazole
CID 71407
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1-(2-methyl-5-nitroimidazol-1-yl)propan-2-yl N-cyclohexylcarbamate
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N-[2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl]acetamide
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methyl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate
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ethyl (2S)-2-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]propanoate
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Imidazole1nndimethylcarbamoylethyl2methyl5nitro
CID 23274581
Ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate
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Ronidazole-d3
CID 16212243
2Methyl5nitroimidazol2ylethylthiocarbamicacideth
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Ethyl 2-methyl-5-nitroimidazole-1-carboxylate
CID 53663490

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate?
The IUPAC name of propan-2-yl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate (CID 13011479) is propan-2-yl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate?
The canonical SMILES for propan-2-yl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate is Cc1ncc([N+](=O)[O-])n1CCNC(=O)OC(C)C.
What is the InChIKey of propan-2-yl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate?
The InChIKey is RPRHSYWLKSJGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-7(2)18-10(15)11-4-5-13-8(3)12-6-9(13)14(16)17/h6-7H,4-5H2,1-3H3,(H,11,15).
What are the key properties of propan-2-yl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate?
propan-2-yl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate has a molecular weight of 256.26 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]carbamate is sourced from PubChem (CID 13011479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).