methyl 4-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]benzoate

C14H14N4O5 — CID 712692

IUPACmethyl 4-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C14H14N4O5/c1-9-15-7-13(18(21)22)17(9)8-12(19)16-11-5-3-10(4-6-11)14(20)23-2/h3-7H,8H2,1-2H3,(H,16,19)
InChIKeyIRXDSXUSXPEWMJ-UHFFFAOYSA-N
MW318.29 g/mol
LogP1.53
Rot. Bonds5

About methyl 4-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]benzoate

methyl 4-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]benzoate (PubChem CID 712692) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is methyl 4-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]benzoate
PubChem CID712692
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Namemethyl 4-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1
InChIInChI=1S/C14H14N4O5/c1-9-15-7-13(18(21)22)17(9)8-12(19)16-11-5-3-10(4-6-11)14(20)23-2/h3-7H,8H2,1-2H3,(H,16,19)
InChIKeyIRXDSXUSXPEWMJ-UHFFFAOYSA-N
XLogP1.53
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 51.53
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]benzoate (CID 712692) is methyl 4-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2c([N+](=O)[O-])cnc2C)cc1.
What is the InChIKey of methyl 4-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]benzoate?
The InChIKey is IRXDSXUSXPEWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-9-15-7-13(18(21)22)17(9)8-12(19)16-11-5-3-10(4-6-11)14(20)23-2/h3-7H,8H2,1-2H3,(H,16,19).
What are the key properties of methyl 4-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]benzoate?
methyl 4-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]benzoate has a molecular weight of 318.29 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(2-methyl-5-nitroimidazol-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 712692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).