[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pyridine-3-carboxylate

C15H12N2O5 — CID 718402

IUPAC[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pyridine-3-carboxylate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cccnc1
InChIInChI=1S/C15H12N2O5/c1-21-14-9-11(6-8-17(19)20)4-5-13(14)22-15(18)12-3-2-7-16-10-12/h2-10H,1H3/b8-6+
InChIKeyKKVVHBHJHDOMJJ-SOFGYWHQSA-N
MW300.27 g/mol
LogP2.56
Rot. Bonds5

About [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pyridine-3-carboxylate

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pyridine-3-carboxylate (PubChem CID 718402) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pyridine-3-carboxylate
PubChem CID718402
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pyridine-3-carboxylate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cccnc1
InChIInChI=1S/C15H12N2O5/c1-21-14-9-11(6-8-17(19)20)4-5-13(14)22-15(18)12-3-2-7-16-10-12/h2-10H,1H3/b8-6+
InChIKeyKKVVHBHJHDOMJJ-SOFGYWHQSA-N
XLogP2.56
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.56
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pyridine-3-carboxylate?
The IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pyridine-3-carboxylate (CID 718402) is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pyridine-3-carboxylate?
The canonical SMILES for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pyridine-3-carboxylate is COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1cccnc1.
What is the InChIKey of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pyridine-3-carboxylate?
The InChIKey is KKVVHBHJHDOMJJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-21-14-9-11(6-8-17(19)20)4-5-13(14)22-15(18)12-3-2-7-16-10-12/h2-10H,1H3/b8-6+.
What are the key properties of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pyridine-3-carboxylate?
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pyridine-3-carboxylate has a molecular weight of 300.27 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 718402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).