5-chloro-2-[3-[ethoxy(methyl)phosphoryl]-4-nitrophenoxy]pyridine

C14H14ClN2O5P — CID 54506721

IUPAC5-chloro-2-[3-[ethoxy(methyl)phosphoryl]-4-nitrophenoxy]pyridine
SMILESCCOP(C)(=O)c1cc(Oc2ccc(Cl)cn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN2O5P/c1-3-21-23(2,20)13-8-11(5-6-12(13)17(18)19)22-14-7-4-10(15)9-16-14/h4-9H,3H2,1-2H3
InChIKeyYGFYCIBMOQRSQR-UHFFFAOYSA-N
MW356.70 g/mol
LogP4.01
Rot. Bonds6

About 5-chloro-2-[3-[ethoxy(methyl)phosphoryl]-4-nitrophenoxy]pyridine

5-chloro-2-[3-[ethoxy(methyl)phosphoryl]-4-nitrophenoxy]pyridine (PubChem CID 54506721) has the molecular formula C14H14ClN2O5P and a molecular weight of 356.70 g/mol. Its IUPAC name is 5-chloro-2-[3-[ethoxy(methyl)phosphoryl]-4-nitrophenoxy]pyridine.

Molecular Properties

Compound Name5-chloro-2-[3-[ethoxy(methyl)phosphoryl]-4-nitrophenoxy]pyridine
PubChem CID54506721
Molecular FormulaC14H14ClN2O5P
Molecular Weight356.70 g/mol
Exact Mass356.03
IUPAC Name5-chloro-2-[3-[ethoxy(methyl)phosphoryl]-4-nitrophenoxy]pyridine
SMILESCCOP(C)(=O)c1cc(Oc2ccc(Cl)cn2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H14ClN2O5P/c1-3-21-23(2,20)13-8-11(5-6-12(13)17(18)19)22-14-7-4-10(15)9-16-14/h4-9H,3H2,1-2H3
InChIKeyYGFYCIBMOQRSQR-UHFFFAOYSA-N
XLogP4.01
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.70
LogP ≤ 54.01
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': 'phosphor', 'substructure': 'N/A'}

Analyze 5-chloro-2-[3-[ethoxy(methyl)phosphoryl]-4-nitrophenoxy]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-[ethoxy(methyl)phosphoryl]-4-nitrophenoxy]pyridine?
The IUPAC name of 5-chloro-2-[3-[ethoxy(methyl)phosphoryl]-4-nitrophenoxy]pyridine (CID 54506721) is 5-chloro-2-[3-[ethoxy(methyl)phosphoryl]-4-nitrophenoxy]pyridine.
What is the SMILES notation for 5-chloro-2-[3-[ethoxy(methyl)phosphoryl]-4-nitrophenoxy]pyridine?
The canonical SMILES for 5-chloro-2-[3-[ethoxy(methyl)phosphoryl]-4-nitrophenoxy]pyridine is CCOP(C)(=O)c1cc(Oc2ccc(Cl)cn2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-[3-[ethoxy(methyl)phosphoryl]-4-nitrophenoxy]pyridine?
The InChIKey is YGFYCIBMOQRSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN2O5P/c1-3-21-23(2,20)13-8-11(5-6-12(13)17(18)19)22-14-7-4-10(15)9-16-14/h4-9H,3H2,1-2H3.
What are the key properties of 5-chloro-2-[3-[ethoxy(methyl)phosphoryl]-4-nitrophenoxy]pyridine?
5-chloro-2-[3-[ethoxy(methyl)phosphoryl]-4-nitrophenoxy]pyridine has a molecular weight of 356.70 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-[ethoxy(methyl)phosphoryl]-4-nitrophenoxy]pyridine is sourced from PubChem (CID 54506721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).