N-ethyl-3-imidazol-1-yl-4-nitrobenzamide

C12H12N4O3 — CID 82989026

IUPACN-ethyl-3-imidazol-1-yl-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(-n2ccnc2)c1
InChIInChI=1S/C12H12N4O3/c1-2-14-12(17)9-3-4-10(16(18)19)11(7-9)15-6-5-13-8-15/h3-8H,2H2,1H3,(H,14,17)
InChIKeySYUUNTMWVQNCNP-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.53
Rot. Bonds4

About N-ethyl-3-imidazol-1-yl-4-nitrobenzamide

N-ethyl-3-imidazol-1-yl-4-nitrobenzamide (PubChem CID 82989026) has the molecular formula C12H12N4O3 and a molecular weight of 260.25 g/mol. Its IUPAC name is N-ethyl-3-imidazol-1-yl-4-nitrobenzamide.

Molecular Properties

Compound NameN-ethyl-3-imidazol-1-yl-4-nitrobenzamide
PubChem CID82989026
Molecular FormulaC12H12N4O3
Molecular Weight260.25 g/mol
Exact Mass260.09
IUPAC NameN-ethyl-3-imidazol-1-yl-4-nitrobenzamide
SMILESCCNC(=O)c1ccc([N+](=O)[O-])c(-n2ccnc2)c1
InChIInChI=1S/C12H12N4O3/c1-2-14-12(17)9-3-4-10(16(18)19)11(7-9)15-6-5-13-8-15/h3-8H,2H2,1H3,(H,14,17)
InChIKeySYUUNTMWVQNCNP-UHFFFAOYSA-N
XLogP1.53
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.53
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

N-[4-(diethylamino)-4-oxobutyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60513536
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 134023564
4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide
CID 55890809
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate
CID 78802345
N-ethyl-4-nitro-3-(4-oxopiperidin-1-yl)benzamide
CID 82989801
4-chloro-N-[(2-imidazol-1-ylphenyl)methyl]-3-nitrobenzamide
CID 30378175
N-[2,6-di(propan-2-yl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55335183
N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 119621087
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride
CID 120947350
3-(4-aminopiperidin-1-yl)-N-ethyl-4-nitrobenzamide
CID 82990100

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-imidazol-1-yl-4-nitrobenzamide?
The IUPAC name of N-ethyl-3-imidazol-1-yl-4-nitrobenzamide (CID 82989026) is N-ethyl-3-imidazol-1-yl-4-nitrobenzamide.
What is the SMILES notation for N-ethyl-3-imidazol-1-yl-4-nitrobenzamide?
The canonical SMILES for N-ethyl-3-imidazol-1-yl-4-nitrobenzamide is CCNC(=O)c1ccc([N+](=O)[O-])c(-n2ccnc2)c1.
What is the InChIKey of N-ethyl-3-imidazol-1-yl-4-nitrobenzamide?
The InChIKey is SYUUNTMWVQNCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O3/c1-2-14-12(17)9-3-4-10(16(18)19)11(7-9)15-6-5-13-8-15/h3-8H,2H2,1H3,(H,14,17).
What are the key properties of N-ethyl-3-imidazol-1-yl-4-nitrobenzamide?
N-ethyl-3-imidazol-1-yl-4-nitrobenzamide has a molecular weight of 260.25 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-imidazol-1-yl-4-nitrobenzamide is sourced from PubChem (CID 82989026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).