1-(2-nitrophenyl)ethyl 2-imidazol-1-ylpyridine-4-carboxylate

C17H14N4O4 — CID 91649121

IUPAC1-(2-nitrophenyl)ethyl 2-imidazol-1-ylpyridine-4-carboxylate
SMILESCC(OC(=O)c1ccnc(-n2ccnc2)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O4/c1-12(14-4-2-3-5-15(14)21(23)24)25-17(22)13-6-7-19-16(10-13)20-9-8-18-11-20/h2-12H,1H3
InChIKeyFCINIIACXKVQDK-UHFFFAOYSA-N
MW338.32 g/mol
LogP3.09
Rot. Bonds5

About 1-(2-nitrophenyl)ethyl 2-imidazol-1-ylpyridine-4-carboxylate

1-(2-nitrophenyl)ethyl 2-imidazol-1-ylpyridine-4-carboxylate (PubChem CID 91649121) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 1-(2-nitrophenyl)ethyl 2-imidazol-1-ylpyridine-4-carboxylate.

Molecular Properties

Compound Name1-(2-nitrophenyl)ethyl 2-imidazol-1-ylpyridine-4-carboxylate
PubChem CID91649121
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name1-(2-nitrophenyl)ethyl 2-imidazol-1-ylpyridine-4-carboxylate
SMILESCC(OC(=O)c1ccnc(-n2ccnc2)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N4O4/c1-12(14-4-2-3-5-15(14)21(23)24)25-17(22)13-6-7-19-16(10-13)20-9-8-18-11-20/h2-12H,1H3
InChIKeyFCINIIACXKVQDK-UHFFFAOYSA-N
XLogP3.09
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
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 1-(2-nitrophenyl)ethyl 2-imidazol-1-ylpyridine-4-carboxylate?
The IUPAC name of 1-(2-nitrophenyl)ethyl 2-imidazol-1-ylpyridine-4-carboxylate (CID 91649121) is 1-(2-nitrophenyl)ethyl 2-imidazol-1-ylpyridine-4-carboxylate.
What is the SMILES notation for 1-(2-nitrophenyl)ethyl 2-imidazol-1-ylpyridine-4-carboxylate?
The canonical SMILES for 1-(2-nitrophenyl)ethyl 2-imidazol-1-ylpyridine-4-carboxylate is CC(OC(=O)c1ccnc(-n2ccnc2)c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)ethyl 2-imidazol-1-ylpyridine-4-carboxylate?
The InChIKey is FCINIIACXKVQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-12(14-4-2-3-5-15(14)21(23)24)25-17(22)13-6-7-19-16(10-13)20-9-8-18-11-20/h2-12H,1H3.
What are the key properties of 1-(2-nitrophenyl)ethyl 2-imidazol-1-ylpyridine-4-carboxylate?
1-(2-nitrophenyl)ethyl 2-imidazol-1-ylpyridine-4-carboxylate has a molecular weight of 338.32 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)ethyl 2-imidazol-1-ylpyridine-4-carboxylate is sourced from PubChem (CID 91649121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).