8-(2-nitrophenoxy)octyl pyridine-3-carboxylate

C20H24N2O5 — CID 11624923

IUPAC8-(2-nitrophenoxy)octyl pyridine-3-carboxylate
SMILESO=C(OCCCCCCCCOc1ccccc1[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C20H24N2O5/c23-20(17-10-9-13-21-16-17)27-15-8-4-2-1-3-7-14-26-19-12-6-5-11-18(19)22(24)25/h5-6,9-13,16H,1-4,7-8,14-15H2
InChIKeyPEPDPWVJNULZIE-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.57
Rot. Bonds12

About 8-(2-nitrophenoxy)octyl pyridine-3-carboxylate

8-(2-nitrophenoxy)octyl pyridine-3-carboxylate (PubChem CID 11624923) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 8-(2-nitrophenoxy)octyl pyridine-3-carboxylate.

Molecular Properties

Compound Name8-(2-nitrophenoxy)octyl pyridine-3-carboxylate
PubChem CID11624923
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name8-(2-nitrophenoxy)octyl pyridine-3-carboxylate
SMILESO=C(OCCCCCCCCOc1ccccc1[N+](=O)[O-])c1cccnc1
InChIInChI=1S/C20H24N2O5/c23-20(17-10-9-13-21-16-17)27-15-8-4-2-1-3-7-14-26-19-12-6-5-11-18(19)22(24)25/h5-6,9-13,16H,1-4,7-8,14-15H2
InChIKeyPEPDPWVJNULZIE-UHFFFAOYSA-N
XLogP4.57
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

[3-[9-(2-nitrophenoxy)nonoxycarbonyl]phenyl]boronic acid
CID 18979388
heptyl pyridine-3-carboxylate
CID 531638
11-(2-nitrophenoxy)undecan-1-amine
CID 25180908
3-(dimethylamino)propyl pyridine-3-carboxylate
CID 141402583
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
6-(5-nitroindol-1-yl)hexyl pyridine-3-carboxylate
CID 10904658
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate
CID 11531112
2-(2-methyl-5-nitropyrrol-1-yl)ethyl pyridine-3-carboxylate
CID 22096366
5-(2-nitrophenoxy)pentanehydrazide
CID 63576866
[(E)-hexadec-9-enyl] pyridine-3-carboxylate
CID 91712082
dodec-9-ynyl pyridine-3-carboxylate
CID 531745

Frequently Asked Questions

What is the IUPAC name of 8-(2-nitrophenoxy)octyl pyridine-3-carboxylate?
The IUPAC name of 8-(2-nitrophenoxy)octyl pyridine-3-carboxylate (CID 11624923) is 8-(2-nitrophenoxy)octyl pyridine-3-carboxylate.
What is the SMILES notation for 8-(2-nitrophenoxy)octyl pyridine-3-carboxylate?
The canonical SMILES for 8-(2-nitrophenoxy)octyl pyridine-3-carboxylate is O=C(OCCCCCCCCOc1ccccc1[N+](=O)[O-])c1cccnc1.
What is the InChIKey of 8-(2-nitrophenoxy)octyl pyridine-3-carboxylate?
The InChIKey is PEPDPWVJNULZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c23-20(17-10-9-13-21-16-17)27-15-8-4-2-1-3-7-14-26-19-12-6-5-11-18(19)22(24)25/h5-6,9-13,16H,1-4,7-8,14-15H2.
What are the key properties of 8-(2-nitrophenoxy)octyl pyridine-3-carboxylate?
8-(2-nitrophenoxy)octyl pyridine-3-carboxylate has a molecular weight of 372.42 g/mol, XLogP of 4.57, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-nitrophenoxy)octyl pyridine-3-carboxylate is sourced from PubChem (CID 11624923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).