5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide

C12H11ClN4O3 — CID 60630197

IUPAC5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
SMILESO=C(NCCn1ccnc1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O3/c13-9-1-2-11(17(19)20)10(7-9)12(18)15-4-6-16-5-3-14-8-16/h1-3,5,7-8H,4,6H2,(H,15,18)
InChIKeyZYKNKAGDBKDTFM-UHFFFAOYSA-N
MW294.70 g/mol
LogP1.87
Rot. Bonds5

About 5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide

5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide (PubChem CID 60630197) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide.

Molecular Properties

Compound Name5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
PubChem CID60630197
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
SMILESO=C(NCCn1ccnc1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O3/c13-9-1-2-11(17(19)20)10(7-9)12(18)15-4-6-16-5-3-14-8-16/h1-3,5,7-8H,4,6H2,(H,15,18)
InChIKeyZYKNKAGDBKDTFM-UHFFFAOYSA-N
XLogP1.87
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 51.87
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-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide
CID 115931104
5-amino-4-fluoro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 62187203
2-fluoro-N-(2-imidazol-1-ylethyl)-5-nitrobenzamide
CID 61325737
2-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyridine-4-carboxamide
CID 103731882
4-chloro-N-(2-imidazol-1-ylethyl)benzamide
CID 47019718
5-chloro-N-[2-(methylamino)ethyl]-2-nitrobenzamide
CID 55101050
3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 115548921
N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide
CID 115548920
5-chloro-N-ethyl-2-nitrobenzamide
CID 3463536
5-chloro-N-[2-[ethyl(methyl)amino]ethyl]-2-nitrobenzamide
CID 62641303
5-chloro-N-(3-chlorobutyl)-2-nitrobenzamide
CID 113272743
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide?
The IUPAC name of 5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide (CID 60630197) is 5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide.
What is the SMILES notation for 5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide?
The canonical SMILES for 5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide is O=C(NCCn1ccnc1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide?
The InChIKey is ZYKNKAGDBKDTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c13-9-1-2-11(17(19)20)10(7-9)12(18)15-4-6-16-5-3-14-8-16/h1-3,5,7-8H,4,6H2,(H,15,18).
What are the key properties of 5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide?
5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide has a molecular weight of 294.70 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide is sourced from PubChem (CID 60630197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).