[3-(pyridine-3-carbonylamino)phenyl] pyridine-3-carboxylate

C18H13N3O3 — CID 5145407

IUPAC[3-(pyridine-3-carbonylamino)phenyl] pyridine-3-carboxylate
SMILESO=C(Nc1cccc(OC(=O)c2cccnc2)c1)c1cccnc1
InChIInChI=1S/C18H13N3O3/c22-17(13-4-2-8-19-11-13)21-15-6-1-7-16(10-15)24-18(23)14-5-3-9-20-12-14/h1-12H,(H,21,22)
InChIKeyKCLZLIYLPWKBOW-UHFFFAOYSA-N
MW319.32 g/mol
LogP2.95
Rot. Bonds4

About [3-(pyridine-3-carbonylamino)phenyl] pyridine-3-carboxylate

[3-(pyridine-3-carbonylamino)phenyl] pyridine-3-carboxylate (PubChem CID 5145407) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is [3-(pyridine-3-carbonylamino)phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[3-(pyridine-3-carbonylamino)phenyl] pyridine-3-carboxylate
PubChem CID5145407
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name[3-(pyridine-3-carbonylamino)phenyl] pyridine-3-carboxylate
SMILESO=C(Nc1cccc(OC(=O)c2cccnc2)c1)c1cccnc1
InChIInChI=1S/C18H13N3O3/c22-17(13-4-2-8-19-11-13)21-15-6-1-7-16(10-15)24-18(23)14-5-3-9-20-12-14/h1-12H,(H,21,22)
InChIKeyKCLZLIYLPWKBOW-UHFFFAOYSA-N
XLogP2.95
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Diflufenican
CID 91735
6-(4-((Phenethylamino)methyl)phenoxy)nicotinamide
CID 44434058
Nicotinic acid, 3-methylphenyl ester
CID 532681
4-Methoxyphenyl nicotinate
CID 532682
4-Methylphenyl pyridine-3-carboxylate
CID 735961
Phenyl 3-pyridinecarboxylate
CID 77018
6-(4-(2-(Benzylamino)ethyl)phenoxy)nicotinamide
CID 44434057
6-(4-(3-(Benzylamino)propyl)phenoxy)nicotinamide
CID 44434946
6-(4-((Benzylamino)methyl)phenoxy)nicotinamide
CID 44434949
9P7ZX5Bwv8
CID 9904911
[3-(3-carbamoylpyrrol-1-yl)phenyl] N-(6-phenylhexyl)carbamate
CID 66671848
N-[4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methylene]cyclohexyl]-pyridine-3-carboxamide
CID 89463724

Frequently Asked Questions

What is the IUPAC name of [3-(pyridine-3-carbonylamino)phenyl] pyridine-3-carboxylate?
The IUPAC name of [3-(pyridine-3-carbonylamino)phenyl] pyridine-3-carboxylate (CID 5145407) is [3-(pyridine-3-carbonylamino)phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [3-(pyridine-3-carbonylamino)phenyl] pyridine-3-carboxylate?
The canonical SMILES for [3-(pyridine-3-carbonylamino)phenyl] pyridine-3-carboxylate is O=C(Nc1cccc(OC(=O)c2cccnc2)c1)c1cccnc1.
What is the InChIKey of [3-(pyridine-3-carbonylamino)phenyl] pyridine-3-carboxylate?
The InChIKey is KCLZLIYLPWKBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c22-17(13-4-2-8-19-11-13)21-15-6-1-7-16(10-15)24-18(23)14-5-3-9-20-12-14/h1-12H,(H,21,22).
What are the key properties of [3-(pyridine-3-carbonylamino)phenyl] pyridine-3-carboxylate?
[3-(pyridine-3-carbonylamino)phenyl] pyridine-3-carboxylate has a molecular weight of 319.32 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(pyridine-3-carbonylamino)phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 5145407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).