2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide

C12H11ClN4O3 — CID 115931104

IUPAC2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide
SMILESO=C(NCCn1ccnc1)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H11ClN4O3/c13-11-9(2-1-3-10(11)17(19)20)12(18)15-5-7-16-6-4-14-8-16/h1-4,6,8H,5,7H2,(H,15,18)
InChIKeyCUCRVCXILQINIB-UHFFFAOYSA-N
MW294.70 g/mol
LogP1.87
Rot. Bonds5

About 2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide

2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide (PubChem CID 115931104) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide
PubChem CID115931104
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide
SMILESO=C(NCCn1ccnc1)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H11ClN4O3/c13-11-9(2-1-3-10(11)17(19)20)12(18)15-5-7-16-6-4-14-8-16/h1-4,6,8H,5,7H2,(H,15,18)
InChIKeyCUCRVCXILQINIB-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

5-chloro-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 60630197
3-amino-N-(2-imidazol-1-ylethyl)-2-nitrobenzamide
CID 115548921
N-(2-imidazol-1-ylethyl)-3-(methylamino)-2-nitrobenzamide
CID 115548920
2,3-dichloro-N-(4-imidazol-1-ylbutyl)benzamide
CID 47068478
2-chloro-N-(3-hydroxypropyl)-3-nitrobenzamide
CID 112576310
2-chloro-N-(2-imidazol-1-ylethyl)-6-nitroaniline
CID 62084776
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
N-(2-imidazol-1-ylethyl)-2-(methylamino)benzamide
CID 61375960
2-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzamide
CID 115931067
2-chloro-N-[3-(dimethylamino)propyl]-3-nitrobenzamide
CID 19779109

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide?
The IUPAC name of 2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide (CID 115931104) is 2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide?
The canonical SMILES for 2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide is O=C(NCCn1ccnc1)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide?
The InChIKey is CUCRVCXILQINIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c13-11-9(2-1-3-10(11)17(19)20)12(18)15-5-7-16-6-4-14-8-16/h1-4,6,8H,5,7H2,(H,15,18).
What are the key properties of 2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide?
2-chloro-N-(2-imidazol-1-ylethyl)-3-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 2-chloro-N-(2-imidazol-1-ylethyl)-3-nitrobenzamide is sourced from PubChem (CID 115931104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).