N-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide

C12H12N4O3 — CID 115620304

IUPACN-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide
SMILESO=C(NCCc1ncc[nH]1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3/c17-12(15-6-5-11-13-7-8-14-11)9-3-1-2-4-10(9)16(18)19/h1-4,7-8H,5-6H2,(H,13,14)(H,15,17)
InChIKeyZNOYYIVISRNOIM-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.29
Rot. Bonds5

About N-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide

N-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide (PubChem CID 115620304) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide
PubChem CID115620304
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC NameN-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide
SMILESO=C(NCCc1ncc[nH]1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O3/c17-12(15-6-5-11-13-7-8-14-11)9-3-1-2-4-10(9)16(18)19/h1-4,7-8H,5-6H2,(H,13,14)(H,15,17)
InChIKeyZNOYYIVISRNOIM-UHFFFAOYSA-N
XLogP1.29
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.29
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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Related Compounds

2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-3-nitrobenzamide
CID 107076623
N-[2-(1H-imidazol-2-yl)ethyl]-5-methyl-2-nitrobenzamide
CID 115668378
2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide
CID 115668438
N-[2-(1H-imidazol-2-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 115620327
3-amino-N-[2-(1H-imidazol-2-yl)ethyl]naphthalene-2-carboxamide
CID 115741084
N-[2-(1H-imidazol-2-yl)ethyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 115620205
N-(3-chloropropyl)-2-nitrobenzamide
CID 3113440
1-amino-N-[2-(1H-imidazol-2-yl)ethyl]isoquinoline-4-carboxamide
CID 106772922
N-[2-(dimethylamino)ethyl]-2-nitrobenzamide
CID 15287848
N-[2-(1H-imidazol-2-yl)ethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 115620011
N-(2-naphthalen-1-ylethyl)-2-nitrobenzamide
CID 19805473
N-(3-iodopropyl)-2-nitrobenzamide
CID 114504241

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide?
The IUPAC name of N-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide (CID 115620304) is N-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide is O=C(NCCc1ncc[nH]1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide?
The InChIKey is ZNOYYIVISRNOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c17-12(15-6-5-11-13-7-8-14-11)9-3-1-2-4-10(9)16(18)19/h1-4,7-8H,5-6H2,(H,13,14)(H,15,17).
What are the key properties of N-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide?
N-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide has a molecular weight of 260.25 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 115620304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).