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

C13H13N3O4 — CID 154753090

IUPACmethyl 2-[2-(4-nitroimidazol-1-yl)ethyl]benzoate
SMILESCOC(=O)c1ccccc1CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4/c1-20-13(17)11-5-3-2-4-10(11)6-7-15-8-12(14-9-15)16(18)19/h2-5,8-9H,6-7H2,1H3
InChIKeyGFFZRHIEQFQZGW-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.82
Rot. Bonds5

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

methyl 2-[2-(4-nitroimidazol-1-yl)ethyl]benzoate (PubChem CID 154753090) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl 2-[2-(4-nitroimidazol-1-yl)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-nitroimidazol-1-yl)ethyl]benzoate
PubChem CID154753090
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Namemethyl 2-[2-(4-nitroimidazol-1-yl)ethyl]benzoate
SMILESCOC(=O)c1ccccc1CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C13H13N3O4/c1-20-13(17)11-5-3-2-4-10(11)6-7-15-8-12(14-9-15)16(18)19/h2-5,8-9H,6-7H2,1H3
InChIKeyGFFZRHIEQFQZGW-UHFFFAOYSA-N
XLogP1.82
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate
CID 45110275
methyl 3-(4-nitroimidazol-1-yl)propanoate
CID 11138092
methyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate
CID 82969459
methyl 2-methyl-3-(4-nitroimidazol-1-yl)propanoate
CID 43538188
N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline
CID 107351765
(E)-N,N-dimethyl-3-[2-[(4-nitroimidazol-1-yl)methyl]phenyl]prop-2-enamide
CID 20711333
1-hexyl-4-nitroimidazole
CID 26793694
methyl 2-(4-nitrotriazol-2-yl)benzoate
CID 175107569
2-[4-(4-nitroimidazol-1-yl)butyl]isoindole-1,3-dione
CID 18356907
methane;methyl 2-propylbenzoate
CID 167647144
methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
2-chloro-3-[(4-nitroimidazol-1-yl)methyl]pyridine
CID 62470959

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-nitroimidazol-1-yl)ethyl]benzoate?
The IUPAC name of methyl 2-[2-(4-nitroimidazol-1-yl)ethyl]benzoate (CID 154753090) is methyl 2-[2-(4-nitroimidazol-1-yl)ethyl]benzoate.
What is the SMILES notation for methyl 2-[2-(4-nitroimidazol-1-yl)ethyl]benzoate?
The canonical SMILES for methyl 2-[2-(4-nitroimidazol-1-yl)ethyl]benzoate is COC(=O)c1ccccc1CCn1cnc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[2-(4-nitroimidazol-1-yl)ethyl]benzoate?
The InChIKey is GFFZRHIEQFQZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-20-13(17)11-5-3-2-4-10(11)6-7-15-8-12(14-9-15)16(18)19/h2-5,8-9H,6-7H2,1H3.
What are the key properties of methyl 2-[2-(4-nitroimidazol-1-yl)ethyl]benzoate?
methyl 2-[2-(4-nitroimidazol-1-yl)ethyl]benzoate has a molecular weight of 275.26 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-nitroimidazol-1-yl)ethyl]benzoate is sourced from PubChem (CID 154753090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).