N-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide

C9H14N4O3 — CID 3103705

IUPACN-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide
SMILESCCC(C)NC(=O)Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C9H14N4O3/c1-3-7(2)11-9(14)5-12-4-8(10-6-12)13(15)16/h4,6-7H,3,5H2,1-2H3,(H,11,14)
InChIKeyDAZXOKDGJLLSOZ-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.71
Rot. Bonds5

About N-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide

N-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide (PubChem CID 3103705) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is N-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide
PubChem CID3103705
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC NameN-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide
SMILESCCC(C)NC(=O)Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C9H14N4O3/c1-3-7(2)11-9(14)5-12-4-8(10-6-12)13(15)16/h4,6-7H,3,5H2,1-2H3,(H,11,14)
InChIKeyDAZXOKDGJLLSOZ-UHFFFAOYSA-N
XLogP0.71
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(4-nitroimidazol-1-yl)-N-(1-phenylbutyl)acetamide
CID 24650166
5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid
CID 82845972
2-(4-nitroimidazol-1-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 24669609
N-(4-acetamidophenyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 862879
N-(1-hydroxybutan-2-yl)-3-(4-nitroimidazol-1-yl)propanamide
CID 43417891
3-methyl-2-[3-(4-nitroimidazol-1-yl)propanoylamino]pentanoic acid
CID 43356517
ethyl 2-[3-(4-nitroimidazol-1-yl)propanoylamino]propanoate
CID 47393594
N-(4-methyl-1,3-thiazol-2-yl)-2-(4-nitroimidazol-1-yl)acetamide
CID 33356859
methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate
CID 43538188
N-[(1R,2S)-2-methylcyclohexyl]-2-(4-nitroimidazol-1-yl)acetamide
CID 25417352
methyl (2S)-3-methyl-2-(4-nitroimidazol-1-yl)pentanoate
CID 15163430
N-[(2S)-butan-2-yl]-2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749073

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide (CID 3103705) is N-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide is CCC(C)NC(=O)Cn1cnc([N+](=O)[O-])c1.
What is the InChIKey of N-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide?
The InChIKey is DAZXOKDGJLLSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-3-7(2)11-9(14)5-12-4-8(10-6-12)13(15)16/h4,6-7H,3,5H2,1-2H3,(H,11,14).
What are the key properties of N-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide?
N-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide has a molecular weight of 226.24 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-(4-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 3103705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).