acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]-6-oxopyridine-3-carbonitrile;1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carbonitrile;(3-nitrophenyl)boronic acid;palladium

C44H40BBrN6O14Pd — CID 159625411

IUPACacetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]-6-oxopyridine-3-carbonitrile;1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carbonitrile;(3-nitrophenyl)boronic acid;palladium
SMILESCC(=O)O.CC(=O)O.COc1ccc(Cn2cc(C#N)ccc2=O)cc1-c1cccc([N+](=O)[O-])c1.COc1ccc(Cn2cc(C#N)ccc2=O)cc1Br.O=[N+]([O-])c1cccc(B(O)O)c1.[Pd]
InChIInChI=1S/C20H15N3O4.C14H11BrN2O2.C6H6BNO4.2C2H4O2.Pd/c1-27-19-7-5-14(12-22-13-15(11-21)6-8-20(22)24)9-18(19)16-3-2-4-17(10-16)23(25)26;1-19-13-4-2-10(6-12(13)15)8-17-9-11(7-16)3-5-14(17)18;9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-2(3)4;/h2-10,13H,12H2,1H3;2-6,9H,8H2,1H3;1-4,9-10H;2*1H3,(H,3,4);
InChIKeyFHRNNCXYYFYSSG-UHFFFAOYSA-N
MW1073.97 g/mol
LogP5.35
Rot. Bonds10

About acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]-6-oxopyridine-3-carbonitrile;1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carbonitrile;(3-nitrophenyl)boronic acid;palladium

acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]-6-oxopyridine-3-carbonitrile;1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carbonitrile;(3-nitrophenyl)boronic acid;palladium (PubChem CID 159625411) has the molecular formula C44H40BBrN6O14Pd and a molecular weight of 1073.97 g/mol. Its IUPAC name is acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]-6-oxopyridine-3-carbonitrile;1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carbonitrile;(3-nitrophenyl)boronic acid;palladium.

Molecular Properties

Compound Nameacetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]-6-oxopyridine-3-carbonitrile;1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carbonitrile;(3-nitrophenyl)boronic acid;palladium
PubChem CID159625411
Molecular FormulaC44H40BBrN6O14Pd
Molecular Weight1073.97 g/mol
Exact Mass1072.09
IUPAC Nameacetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]-6-oxopyridine-3-carbonitrile;1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carbonitrile;(3-nitrophenyl)boronic acid;palladium
SMILESCC(=O)O.CC(=O)O.COc1ccc(Cn2cc(C#N)ccc2=O)cc1-c1cccc([N+](=O)[O-])c1.COc1ccc(Cn2cc(C#N)ccc2=O)cc1Br.O=[N+]([O-])c1cccc(B(O)O)c1.[Pd]
InChIInChI=1S/C20H15N3O4.C14H11BrN2O2.C6H6BNO4.2C2H4O2.Pd/c1-27-19-7-5-14(12-22-13-15(11-21)6-8-20(22)24)9-18(19)16-3-2-4-17(10-16)23(25)26;1-19-13-4-2-10(6-12(13)15)8-17-9-11(7-16)3-5-14(17)18;9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-2(3)4;/h2-10,13H,12H2,1H3;2-6,9H,8H2,1H3;1-4,9-10H;2*1H3,(H,3,4);
InChIKeyFHRNNCXYYFYSSG-UHFFFAOYSA-N
XLogP5.35
TPSA311.38 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.97
LogP ≤ 55.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]-6-oxopyridine-3-carbonitrile;1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carbonitrile;(3-nitrophenyl)boronic acid;palladium?
The IUPAC name of acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]-6-oxopyridine-3-carbonitrile;1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carbonitrile;(3-nitrophenyl)boronic acid;palladium (CID 159625411) is acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]-6-oxopyridine-3-carbonitrile;1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carbonitrile;(3-nitrophenyl)boronic acid;palladium.
What is the SMILES notation for acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]-6-oxopyridine-3-carbonitrile;1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carbonitrile;(3-nitrophenyl)boronic acid;palladium?
The canonical SMILES for acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]-6-oxopyridine-3-carbonitrile;1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carbonitrile;(3-nitrophenyl)boronic acid;palladium is CC(=O)O.CC(=O)O.COc1ccc(Cn2cc(C#N)ccc2=O)cc1-c1cccc([N+](=O)[O-])c1.COc1ccc(Cn2cc(C#N)ccc2=O)cc1Br.O=[N+]([O-])c1cccc(B(O)O)c1.[Pd].
What is the InChIKey of acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]-6-oxopyridine-3-carbonitrile;1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carbonitrile;(3-nitrophenyl)boronic acid;palladium?
The InChIKey is FHRNNCXYYFYSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4.C14H11BrN2O2.C6H6BNO4.2C2H4O2.Pd/c1-27-19-7-5-14(12-22-13-15(11-21)6-8-20(22)24)9-18(19)16-3-2-4-17(10-16)23(25)26;1-19-13-4-2-10(6-12(13)15)8-17-9-11(7-16)3-5-14(17)18;9-7(10)5-2-1-3-6(4-5)8(11)12;2*1-2(3)4;/h2-10,13H,12H2,1H3;2-6,9H,8H2,1H3;1-4,9-10H;2*1H3,(H,3,4);.
What are the key properties of acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]-6-oxopyridine-3-carbonitrile;1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carbonitrile;(3-nitrophenyl)boronic acid;palladium?
acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]-6-oxopyridine-3-carbonitrile;1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carbonitrile;(3-nitrophenyl)boronic acid;palladium has a molecular weight of 1073.97 g/mol, XLogP of 5.35, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[(3-bromo-4-methoxyphenyl)methyl]-6-oxopyridine-3-carbonitrile;1-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxopyridine-3-carbonitrile;(3-nitrophenyl)boronic acid;palladium is sourced from PubChem (CID 159625411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).