(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate

C15H10N4O4 — CID 56836347

IUPAC(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)n1cnc(-c2cccnc2)c1
InChIInChI=1S/C15H10N4O4/c20-15(23-13-5-3-12(4-6-13)19(21)22)18-9-14(17-10-18)11-2-1-7-16-8-11/h1-10H
InChIKeyZOFFWPUBTXKFBL-UHFFFAOYSA-N
MW310.27 g/mol
LogP2.90
Rot. Bonds3

About (4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate

(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate (PubChem CID 56836347) has the molecular formula C15H10N4O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is (4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate
PubChem CID56836347
Molecular FormulaC15H10N4O4
Molecular Weight310.27 g/mol
Exact Mass310.07
IUPAC Name(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)n1cnc(-c2cccnc2)c1
InChIInChI=1S/C15H10N4O4/c20-15(23-13-5-3-12(4-6-13)19(21)22)18-9-14(17-10-18)11-2-1-7-16-8-11/h1-10H
InChIKeyZOFFWPUBTXKFBL-UHFFFAOYSA-N
XLogP2.90
TPSA100.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 52.90
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 (4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate (CID 56836347) is (4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)n1cnc(-c2cccnc2)c1.
What is the InChIKey of (4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate?
The InChIKey is ZOFFWPUBTXKFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4O4/c20-15(23-13-5-3-12(4-6-13)19(21)22)18-9-14(17-10-18)11-2-1-7-16-8-11/h1-10H.
What are the key properties of (4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate?
(4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate has a molecular weight of 310.27 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-pyridin-3-ylimidazole-1-carboxylate is sourced from PubChem (CID 56836347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).