[2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate

C13H12N4O5 — CID 78765885

IUPAC[2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate
SMILESCNC(=O)COC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O5/c1-14-12(18)7-22-13(19)9-2-3-10(11(6-9)17(20)21)16-5-4-15-8-16/h2-6,8H,7H2,1H3,(H,14,18)
InChIKeyZFZYJUOIEJXDSX-UHFFFAOYSA-N
MW304.26 g/mol
LogP0.68
Rot. Bonds5

About [2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate

[2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate (PubChem CID 78765885) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate
PubChem CID78765885
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Name[2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate
SMILESCNC(=O)COC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O5/c1-14-12(18)7-22-13(19)9-2-3-10(11(6-9)17(20)21)16-5-4-15-8-16/h2-6,8H,7H2,1H3,(H,14,18)
InChIKeyZFZYJUOIEJXDSX-UHFFFAOYSA-N
XLogP0.68
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxyphenyl) 4-imidazol-1-yl-3-nitrobenzoate
CID 51149619
N-ethyl-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 134023564
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
N-(1-aminopropan-2-yl)-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 119584610
methyl 6-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]hexanoate
CID 78802345
(2S)-2-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 119360472
4-imidazol-1-yl-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 48501783
4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide
CID 47983181
3-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]-N,2-dimethylbenzamide
CID 46454270
N-[2-(diethylamino)-2-oxoethyl]-4-imidazol-1-yl-N-methyl-3-nitrobenzamide
CID 39280929
N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 45352289
4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide
CID 55890809

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate (CID 78765885) is [2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate is CNC(=O)COC(=O)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate?
The InChIKey is ZFZYJUOIEJXDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-14-12(18)7-22-13(19)9-2-3-10(11(6-9)17(20)21)16-5-4-15-8-16/h2-6,8H,7H2,1H3,(H,14,18).
What are the key properties of [2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate?
[2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate has a molecular weight of 304.26 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 4-imidazol-1-yl-3-nitrobenzoate is sourced from PubChem (CID 78765885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).