2-(2-propan-2-ylimidazol-1-yl)ethyl 4-nitro-2-propan-2-ylbenzoate

C18H23N3O4 — CID 67106943

IUPAC2-(2-propan-2-ylimidazol-1-yl)ethyl 4-nitro-2-propan-2-ylbenzoate
SMILESCC(C)c1cc([N+](=O)[O-])ccc1C(=O)OCCn1ccnc1C(C)C
InChIInChI=1S/C18H23N3O4/c1-12(2)16-11-14(21(23)24)5-6-15(16)18(22)25-10-9-20-8-7-19-17(20)13(3)4/h5-8,11-13H,9-10H2,1-4H3
InChIKeyQHOSFIKQGUFRKN-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.90
Rot. Bonds7

About 2-(2-propan-2-ylimidazol-1-yl)ethyl 4-nitro-2-propan-2-ylbenzoate

2-(2-propan-2-ylimidazol-1-yl)ethyl 4-nitro-2-propan-2-ylbenzoate (PubChem CID 67106943) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-(2-propan-2-ylimidazol-1-yl)ethyl 4-nitro-2-propan-2-ylbenzoate.

Molecular Properties

Compound Name2-(2-propan-2-ylimidazol-1-yl)ethyl 4-nitro-2-propan-2-ylbenzoate
PubChem CID67106943
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name2-(2-propan-2-ylimidazol-1-yl)ethyl 4-nitro-2-propan-2-ylbenzoate
SMILESCC(C)c1cc([N+](=O)[O-])ccc1C(=O)OCCn1ccnc1C(C)C
InChIInChI=1S/C18H23N3O4/c1-12(2)16-11-14(21(23)24)5-6-15(16)18(22)25-10-9-20-8-7-19-17(20)13(3)4/h5-8,11-13H,9-10H2,1-4H3
InChIKeyQHOSFIKQGUFRKN-UHFFFAOYSA-N
XLogP3.90
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.90
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 2-(2-propan-2-ylimidazol-1-yl)ethyl 4-nitro-2-propan-2-ylbenzoate?
The IUPAC name of 2-(2-propan-2-ylimidazol-1-yl)ethyl 4-nitro-2-propan-2-ylbenzoate (CID 67106943) is 2-(2-propan-2-ylimidazol-1-yl)ethyl 4-nitro-2-propan-2-ylbenzoate.
What is the SMILES notation for 2-(2-propan-2-ylimidazol-1-yl)ethyl 4-nitro-2-propan-2-ylbenzoate?
The canonical SMILES for 2-(2-propan-2-ylimidazol-1-yl)ethyl 4-nitro-2-propan-2-ylbenzoate is CC(C)c1cc([N+](=O)[O-])ccc1C(=O)OCCn1ccnc1C(C)C.
What is the InChIKey of 2-(2-propan-2-ylimidazol-1-yl)ethyl 4-nitro-2-propan-2-ylbenzoate?
The InChIKey is QHOSFIKQGUFRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12(2)16-11-14(21(23)24)5-6-15(16)18(22)25-10-9-20-8-7-19-17(20)13(3)4/h5-8,11-13H,9-10H2,1-4H3.
What are the key properties of 2-(2-propan-2-ylimidazol-1-yl)ethyl 4-nitro-2-propan-2-ylbenzoate?
2-(2-propan-2-ylimidazol-1-yl)ethyl 4-nitro-2-propan-2-ylbenzoate has a molecular weight of 345.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-ylimidazol-1-yl)ethyl 4-nitro-2-propan-2-ylbenzoate is sourced from PubChem (CID 67106943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).