(4-nitrophenyl)methyl 8-chloro-6-(trichloromethyl)imidazo[1,2-a]pyridine-2-carboxylate

C16H9Cl4N3O4 — CID 11837275

IUPAC(4-nitrophenyl)methyl 8-chloro-6-(trichloromethyl)imidazo[1,2-a]pyridine-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1cn2cc(C(Cl)(Cl)Cl)cc(Cl)c2n1
InChIInChI=1S/C16H9Cl4N3O4/c17-12-5-10(16(18,19)20)6-22-7-13(21-14(12)22)15(24)27-8-9-1-3-11(4-2-9)23(25)26/h1-7H,8H2
InChIKeyYJSQGXUSGGFZOM-UHFFFAOYSA-N
MW449.08 g/mol
LogP5.08
Rot. Bonds4

About (4-nitrophenyl)methyl 8-chloro-6-(trichloromethyl)imidazo[1,2-a]pyridine-2-carboxylate

(4-nitrophenyl)methyl 8-chloro-6-(trichloromethyl)imidazo[1,2-a]pyridine-2-carboxylate (PubChem CID 11837275) has the molecular formula C16H9Cl4N3O4 and a molecular weight of 449.08 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 8-chloro-6-(trichloromethyl)imidazo[1,2-a]pyridine-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 8-chloro-6-(trichloromethyl)imidazo[1,2-a]pyridine-2-carboxylate
PubChem CID11837275
Molecular FormulaC16H9Cl4N3O4
Molecular Weight449.08 g/mol
Exact Mass446.93
IUPAC Name(4-nitrophenyl)methyl 8-chloro-6-(trichloromethyl)imidazo[1,2-a]pyridine-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)c1cn2cc(C(Cl)(Cl)Cl)cc(Cl)c2n1
InChIInChI=1S/C16H9Cl4N3O4/c17-12-5-10(16(18,19)20)6-22-7-13(21-14(12)22)15(24)27-8-9-1-3-11(4-2-9)23(25)26/h1-7H,8H2
InChIKeyYJSQGXUSGGFZOM-UHFFFAOYSA-N
XLogP5.08
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.08
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 150445810
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(4-tert-butylphenyl)methyl 4-nitrobenzoate
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(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
CID 3091025
(4-nitrophenyl)methyl naphthalene-2-carboxylate
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(4-nitrophenyl)methyl 2-piperidin-1-ylsulfonylbenzoate
CID 7806929
(4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate
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(4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate
CID 3482319

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 8-chloro-6-(trichloromethyl)imidazo[1,2-a]pyridine-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 8-chloro-6-(trichloromethyl)imidazo[1,2-a]pyridine-2-carboxylate (CID 11837275) is (4-nitrophenyl)methyl 8-chloro-6-(trichloromethyl)imidazo[1,2-a]pyridine-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 8-chloro-6-(trichloromethyl)imidazo[1,2-a]pyridine-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 8-chloro-6-(trichloromethyl)imidazo[1,2-a]pyridine-2-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)c1cn2cc(C(Cl)(Cl)Cl)cc(Cl)c2n1.
What is the InChIKey of (4-nitrophenyl)methyl 8-chloro-6-(trichloromethyl)imidazo[1,2-a]pyridine-2-carboxylate?
The InChIKey is YJSQGXUSGGFZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl4N3O4/c17-12-5-10(16(18,19)20)6-22-7-13(21-14(12)22)15(24)27-8-9-1-3-11(4-2-9)23(25)26/h1-7H,8H2.
What are the key properties of (4-nitrophenyl)methyl 8-chloro-6-(trichloromethyl)imidazo[1,2-a]pyridine-2-carboxylate?
(4-nitrophenyl)methyl 8-chloro-6-(trichloromethyl)imidazo[1,2-a]pyridine-2-carboxylate has a molecular weight of 449.08 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 8-chloro-6-(trichloromethyl)imidazo[1,2-a]pyridine-2-carboxylate is sourced from PubChem (CID 11837275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).