ethyl 2-[4-(4-nitrophenyl)imidazol-1-yl]acetate

C13H13N3O4 — CID 892662

IUPACethyl 2-[4-(4-nitrophenyl)imidazol-1-yl]acetate
SMILESCCOC(=O)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H13N3O4/c1-2-20-13(17)8-15-7-12(14-9-15)10-3-5-11(6-4-10)16(18)19/h3-7,9H,2,8H2,1H3
InChIKeyGTPOSQIRZIWRJO-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.02
Rot. Bonds5

About ethyl 2-[4-(4-nitrophenyl)imidazol-1-yl]acetate

ethyl 2-[4-(4-nitrophenyl)imidazol-1-yl]acetate (PubChem CID 892662) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is ethyl 2-[4-(4-nitrophenyl)imidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-nitrophenyl)imidazol-1-yl]acetate
PubChem CID892662
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Nameethyl 2-[4-(4-nitrophenyl)imidazol-1-yl]acetate
SMILESCCOC(=O)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C13H13N3O4/c1-2-20-13(17)8-15-7-12(14-9-15)10-3-5-11(6-4-10)16(18)19/h3-7,9H,2,8H2,1H3
InChIKeyGTPOSQIRZIWRJO-UHFFFAOYSA-N
XLogP2.02
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 ≤ 52.02
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-nitrophenyl)imidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(4-nitrophenyl)imidazol-1-yl]acetate (CID 892662) is ethyl 2-[4-(4-nitrophenyl)imidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-nitrophenyl)imidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(4-nitrophenyl)imidazol-1-yl]acetate is CCOC(=O)Cn1cnc(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of ethyl 2-[4-(4-nitrophenyl)imidazol-1-yl]acetate?
The InChIKey is GTPOSQIRZIWRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-2-20-13(17)8-15-7-12(14-9-15)10-3-5-11(6-4-10)16(18)19/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 2-[4-(4-nitrophenyl)imidazol-1-yl]acetate?
ethyl 2-[4-(4-nitrophenyl)imidazol-1-yl]acetate has a molecular weight of 275.26 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-nitrophenyl)imidazol-1-yl]acetate is sourced from PubChem (CID 892662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).