N-[2-(1H-imidazol-2-yl)ethyl]-5-methyl-2-nitrobenzamide

C13H14N4O3 — CID 115668378

IUPACN-[2-(1H-imidazol-2-yl)ethyl]-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)NCCc2ncc[nH]2)c1
InChIInChI=1S/C13H14N4O3/c1-9-2-3-11(17(19)20)10(8-9)13(18)16-5-4-12-14-6-7-15-12/h2-3,6-8H,4-5H2,1H3,(H,14,15)(H,16,18)
InChIKeyGDUXEFGPWNRYHK-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.60
Rot. Bonds5

About N-[2-(1H-imidazol-2-yl)ethyl]-5-methyl-2-nitrobenzamide

N-[2-(1H-imidazol-2-yl)ethyl]-5-methyl-2-nitrobenzamide (PubChem CID 115668378) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is N-[2-(1H-imidazol-2-yl)ethyl]-5-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-2-yl)ethyl]-5-methyl-2-nitrobenzamide
PubChem CID115668378
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC NameN-[2-(1H-imidazol-2-yl)ethyl]-5-methyl-2-nitrobenzamide
SMILESCc1ccc([N+](=O)[O-])c(C(=O)NCCc2ncc[nH]2)c1
InChIInChI=1S/C13H14N4O3/c1-9-2-3-11(17(19)20)10(8-9)13(18)16-5-4-12-14-6-7-15-12/h2-3,6-8H,4-5H2,1H3,(H,14,15)(H,16,18)
InChIKeyGDUXEFGPWNRYHK-UHFFFAOYSA-N
XLogP1.60
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.60
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

N-[2-(1H-imidazol-2-yl)ethyl]-2-nitrobenzamide
CID 115620304
2-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-5-methylbenzamide
CID 113247173
N-(1H-imidazol-2-yl)-5-methyl-2-nitrobenzamide
CID 65461031
2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide
CID 115668438
N-(1H-imidazol-2-ylmethyl)-5-(methylamino)-2-nitrobenzamide
CID 64525572
2-hydroxy-N-[3-(1H-imidazol-2-yl)propyl]-3-nitrobenzamide
CID 107076623
3-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]-5-methylbenzamide
CID 115668440
N-(5-hydroxy-4-methylpentyl)-5-methyl-2-nitrobenzamide
CID 103861556
5-amino-N-[2-(1H-imidazol-2-yl)ethyl]-2,4-dimethylbenzamide
CID 102705968
N-[2-(2-methoxyethylamino)ethyl]-5-methyl-2-nitrobenzamide
CID 82993906
N-[2-(1H-imidazol-2-yl)ethyl]-4-methylthiophene-3-carboxamide
CID 115679033
3-amino-N-[2-(1H-imidazol-2-yl)ethyl]naphthalene-2-carboxamide
CID 115741084

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-2-yl)ethyl]-5-methyl-2-nitrobenzamide?
The IUPAC name of N-[2-(1H-imidazol-2-yl)ethyl]-5-methyl-2-nitrobenzamide (CID 115668378) is N-[2-(1H-imidazol-2-yl)ethyl]-5-methyl-2-nitrobenzamide.
What is the SMILES notation for N-[2-(1H-imidazol-2-yl)ethyl]-5-methyl-2-nitrobenzamide?
The canonical SMILES for N-[2-(1H-imidazol-2-yl)ethyl]-5-methyl-2-nitrobenzamide is Cc1ccc([N+](=O)[O-])c(C(=O)NCCc2ncc[nH]2)c1.
What is the InChIKey of N-[2-(1H-imidazol-2-yl)ethyl]-5-methyl-2-nitrobenzamide?
The InChIKey is GDUXEFGPWNRYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-9-2-3-11(17(19)20)10(8-9)13(18)16-5-4-12-14-6-7-15-12/h2-3,6-8H,4-5H2,1H3,(H,14,15)(H,16,18).
What are the key properties of N-[2-(1H-imidazol-2-yl)ethyl]-5-methyl-2-nitrobenzamide?
N-[2-(1H-imidazol-2-yl)ethyl]-5-methyl-2-nitrobenzamide has a molecular weight of 274.28 g/mol, XLogP of 1.60, 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]-5-methyl-2-nitrobenzamide is sourced from PubChem (CID 115668378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).