N-butyl-2-(3-methyl-5-nitroimidazol-4-yl)acetamide

C10H16N4O3 — CID 15370655

IUPACN-butyl-2-(3-methyl-5-nitroimidazol-4-yl)acetamide
SMILESCCCCNC(=O)Cc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C10H16N4O3/c1-3-4-5-11-9(15)6-8-10(14(16)17)12-7-13(8)2/h7H,3-6H2,1-2H3,(H,11,15)
InChIKeyKTBWDBRRUQGUCB-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.79
Rot. Bonds6

About N-butyl-2-(3-methyl-5-nitroimidazol-4-yl)acetamide

N-butyl-2-(3-methyl-5-nitroimidazol-4-yl)acetamide (PubChem CID 15370655) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is N-butyl-2-(3-methyl-5-nitroimidazol-4-yl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(3-methyl-5-nitroimidazol-4-yl)acetamide
PubChem CID15370655
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC NameN-butyl-2-(3-methyl-5-nitroimidazol-4-yl)acetamide
SMILESCCCCNC(=O)Cc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C10H16N4O3/c1-3-4-5-11-9(15)6-8-10(14(16)17)12-7-13(8)2/h7H,3-6H2,1-2H3,(H,11,15)
InChIKeyKTBWDBRRUQGUCB-UHFFFAOYSA-N
XLogP0.79
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(3-methyl-5-nitroimidazol-4-yl)acetamide?
The IUPAC name of N-butyl-2-(3-methyl-5-nitroimidazol-4-yl)acetamide (CID 15370655) is N-butyl-2-(3-methyl-5-nitroimidazol-4-yl)acetamide.
What is the SMILES notation for N-butyl-2-(3-methyl-5-nitroimidazol-4-yl)acetamide?
The canonical SMILES for N-butyl-2-(3-methyl-5-nitroimidazol-4-yl)acetamide is CCCCNC(=O)Cc1c([N+](=O)[O-])ncn1C.
What is the InChIKey of N-butyl-2-(3-methyl-5-nitroimidazol-4-yl)acetamide?
The InChIKey is KTBWDBRRUQGUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-3-4-5-11-9(15)6-8-10(14(16)17)12-7-13(8)2/h7H,3-6H2,1-2H3,(H,11,15).
What are the key properties of N-butyl-2-(3-methyl-5-nitroimidazol-4-yl)acetamide?
N-butyl-2-(3-methyl-5-nitroimidazol-4-yl)acetamide has a molecular weight of 240.26 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3-methyl-5-nitroimidazol-4-yl)acetamide is sourced from PubChem (CID 15370655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).