methyl 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]benzoate

C13H12N4O5 — CID 820099

IUPACmethyl 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O5/c1-22-13(19)9-4-2-3-5-10(9)15-12(18)7-16-6-11(14-8-16)17(20)21/h2-6,8H,7H2,1H3,(H,15,18)
InChIKeyIQGZXGNLXOQAFX-UHFFFAOYSA-N
MW304.26 g/mol
LogP1.22
Rot. Bonds5

About methyl 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]benzoate

methyl 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]benzoate (PubChem CID 820099) has the molecular formula C13H12N4O5 and a molecular weight of 304.26 g/mol. Its IUPAC name is methyl 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]benzoate
PubChem CID820099
Molecular FormulaC13H12N4O5
Molecular Weight304.26 g/mol
Exact Mass304.08
IUPAC Namemethyl 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C13H12N4O5/c1-22-13(19)9-4-2-3-5-10(9)15-12(18)7-16-6-11(14-8-16)17(20)21/h2-6,8H,7H2,1H3,(H,15,18)
InChIKeyIQGZXGNLXOQAFX-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
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

methyl 4-{[(2-methyl-5-nitro-1H-imidazol-1-yl)acetyl]amino}benzoate
CID 712692
2-(2-Imidazol-1-yl-acetylamino)-benzoic acid methyl ester
CID 674827
Methyl 2-{[(2-pyrazinylamino)carbonyl]amino}benzoate
CID 970559
Methyl 2-[2-(1-methylimidazol-2-ylthio)acetylamino]benzoate
CID 3000070
methyl 2-{[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}benzoate
CID 659848
Ethyl 2-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzoate
CID 2999730
1H-Imidazole-1-ethanol, 2-methyl-5-nitro-, 1-(3-nitrobenzoate)
CID 137635719
2(1H)-Quinolinone, 4-(acetyloxy)-1-methyl-3-(2-(1-methyl-5-nitro-1H-imidazol-2-yl)ethenyl)-
CID 6447413
2(1H)-Quinolinone, 4-(acetyloxy)-1-ethyl-3-(2-(1-methyl-5-nitro-1H-imidazol-2-yl)ethenyl)-
CID 6447414
Butyl 4-(4-nitroimidazol-1-yl)benzoate
CID 53231760
Methyl 3-[[2-(2-ethylimidazol-1-yl)acetyl]amino]benzoate
CID 75390339
Acetyloxymethyl 2-(2-methylimidazol-1-yl)benzoate
CID 90154672

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]benzoate (CID 820099) is methyl 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)Cn1cnc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]benzoate?
The InChIKey is IQGZXGNLXOQAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O5/c1-22-13(19)9-4-2-3-5-10(9)15-12(18)7-16-6-11(14-8-16)17(20)21/h2-6,8H,7H2,1H3,(H,15,18).
What are the key properties of methyl 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]benzoate?
methyl 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]benzoate has a molecular weight of 304.26 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-nitroimidazol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 820099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).