N-[5-tert-butyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]acetamide

C15H18N4O3 — CID 139230312

IUPACN-[5-tert-butyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)c(C(C)(C)C)[nH]1
InChIInChI=1S/C15H18N4O3/c1-9(20)16-14-17-12(13(18-14)15(2,3)4)10-6-5-7-11(8-10)19(21)22/h5-8H,1-4H3,(H2,16,17,18,20)
InChIKeyPLTKVCCZVUZYBP-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.24
Rot. Bonds3

About N-[5-tert-butyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]acetamide

N-[5-tert-butyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]acetamide (PubChem CID 139230312) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is N-[5-tert-butyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-tert-butyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]acetamide
PubChem CID139230312
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC NameN-[5-tert-butyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)c(C(C)(C)C)[nH]1
InChIInChI=1S/C15H18N4O3/c1-9(20)16-14-17-12(13(18-14)15(2,3)4)10-6-5-7-11(8-10)19(21)22/h5-8H,1-4H3,(H2,16,17,18,20)
InChIKeyPLTKVCCZVUZYBP-UHFFFAOYSA-N
XLogP3.24
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[5-tert-butyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]acetamide?
The IUPAC name of N-[5-tert-butyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]acetamide (CID 139230312) is N-[5-tert-butyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]acetamide.
What is the SMILES notation for N-[5-tert-butyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]acetamide?
The canonical SMILES for N-[5-tert-butyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]acetamide is CC(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)c(C(C)(C)C)[nH]1.
What is the InChIKey of N-[5-tert-butyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]acetamide?
The InChIKey is PLTKVCCZVUZYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-9(20)16-14-17-12(13(18-14)15(2,3)4)10-6-5-7-11(8-10)19(21)22/h5-8H,1-4H3,(H2,16,17,18,20).
What are the key properties of N-[5-tert-butyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]acetamide?
N-[5-tert-butyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]acetamide has a molecular weight of 302.33 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-4-(3-nitrophenyl)-1H-imidazol-2-yl]acetamide is sourced from PubChem (CID 139230312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).