(2-pyridin-2-ylacetyl) 2-pyridin-2-ylacetate;1H-pyrrole

C18H17N3O3 — CID 174963764

IUPAC(2-pyridin-2-ylacetyl) 2-pyridin-2-ylacetate;1H-pyrrole
SMILESO=C(Cc1ccccn1)OC(=O)Cc1ccccn1.c1cc[nH]c1
InChIInChI=1S/C14H12N2O3.C4H5N/c17-13(9-11-5-1-3-7-15-11)19-14(18)10-12-6-2-4-8-16-12;1-2-4-5-3-1/h1-8H,9-10H2;1-5H
InChIKeyNGNSUDMQRCKGGB-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.35
Rot. Bonds4

About (2-pyridin-2-ylacetyl) 2-pyridin-2-ylacetate;1H-pyrrole

(2-pyridin-2-ylacetyl) 2-pyridin-2-ylacetate;1H-pyrrole (PubChem CID 174963764) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2-pyridin-2-ylacetyl) 2-pyridin-2-ylacetate;1H-pyrrole.

Molecular Properties

Compound Name(2-pyridin-2-ylacetyl) 2-pyridin-2-ylacetate;1H-pyrrole
PubChem CID174963764
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(2-pyridin-2-ylacetyl) 2-pyridin-2-ylacetate;1H-pyrrole
SMILESO=C(Cc1ccccn1)OC(=O)Cc1ccccn1.c1cc[nH]c1
InChIInChI=1S/C14H12N2O3.C4H5N/c17-13(9-11-5-1-3-7-15-11)19-14(18)10-12-6-2-4-8-16-12;1-2-4-5-3-1/h1-8H,9-10H2;1-5H
InChIKeyNGNSUDMQRCKGGB-UHFFFAOYSA-N
XLogP2.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[dimethyl-(2-pyridin-2-ylacetyl)oxysilyl] 2-pyridin-2-ylacetate
CID 90113041
CID 131857449
CID 131857449
cyclooctyl 2-pyridin-2-ylacetate
CID 15055568
1H-imidazole;2-pyridin-2-ylacetamide
CID 68897085
molecular hydrogen;2-pyridin-2-ylacetamide
CID 145224814
triethoxysilylmethyl 2-pyridin-2-ylacetate
CID 68838862
methyl 2-oxo-3-pyridin-2-ylpropanoate
CID 13353658
1,4-dipyridin-2-ylbutan-2-one
CID 105108067
methane;3-methyl-1-pyridin-2-ylbutan-2-one
CID 159764567
1-phenyl-2-pyridin-2-ylethanone;hydrochloride
CID 22758250
pyridine-2-carbothioic S-acid;1H-pyrrole
CID 174848600
1-(2-iodophenyl)-2-pyridin-2-ylethanone
CID 43118474

Frequently Asked Questions

What is the IUPAC name of (2-pyridin-2-ylacetyl) 2-pyridin-2-ylacetate;1H-pyrrole?
The IUPAC name of (2-pyridin-2-ylacetyl) 2-pyridin-2-ylacetate;1H-pyrrole (CID 174963764) is (2-pyridin-2-ylacetyl) 2-pyridin-2-ylacetate;1H-pyrrole.
What is the SMILES notation for (2-pyridin-2-ylacetyl) 2-pyridin-2-ylacetate;1H-pyrrole?
The canonical SMILES for (2-pyridin-2-ylacetyl) 2-pyridin-2-ylacetate;1H-pyrrole is O=C(Cc1ccccn1)OC(=O)Cc1ccccn1.c1cc[nH]c1.
What is the InChIKey of (2-pyridin-2-ylacetyl) 2-pyridin-2-ylacetate;1H-pyrrole?
The InChIKey is NGNSUDMQRCKGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3.C4H5N/c17-13(9-11-5-1-3-7-15-11)19-14(18)10-12-6-2-4-8-16-12;1-2-4-5-3-1/h1-8H,9-10H2;1-5H.
What are the key properties of (2-pyridin-2-ylacetyl) 2-pyridin-2-ylacetate;1H-pyrrole?
(2-pyridin-2-ylacetyl) 2-pyridin-2-ylacetate;1H-pyrrole has a molecular weight of 323.35 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyridin-2-ylacetyl) 2-pyridin-2-ylacetate;1H-pyrrole is sourced from PubChem (CID 174963764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).