Carbanide;2-methoxy-3-(2-methyltetrazol-5-yl)aniline;5-(2-methoxy-3-nitrophenyl)-2-methyltetrazole;palladium

C₁₉H₂₃N₁₀O₄Pd- — CID 158623427

About Carbanide;2-methoxy-3-(2-methyltetrazol-5-yl)aniline;5-(2-methoxy-3-nitrophenyl)-2-methyltetrazole;palladium

Carbanide;2-methoxy-3-(2-methyltetrazol-5-yl)aniline;5-(2-methoxy-3-nitrophenyl)-2-methyltetrazole;palladium (PubChem CID 158623427) has the molecular formula C₁₉H₂₃N₁₀O₄Pd- and a molecular weight of 561.88 g/mol. Its IUPAC name is carbanide;2-methoxy-3-(2-methyltetrazol-5-yl)aniline;5-(2-methoxy-3-nitrophenyl)-2-methyltetrazole;palladium.

Molecular Properties

• Compound Name: Carbanide;2-methoxy-3-(2-methyltetrazol-5-yl)aniline;5-(2-methoxy-3-nitrophenyl)-2-methyltetrazole;palladium
• PubChem CID: 158623427
• Molecular Formula: C₁₉H₂₃N₁₀O₄Pd-
• Molecular Weight: 561.88 g/mol
• Exact Mass: 561.09
• IUPAC Name: carbanide;2-methoxy-3-(2-methyltetrazol-5-yl)aniline;5-(2-methoxy-3-nitrophenyl)-2-methyltetrazole;palladium
• SMILES: COc1c(-c2nnn(C)n2)cccc1[N+](=O)[O-].COc1c(N)cccc1-c1nnn(C)n1.[CH3-].[Pd]
• InChI: InChI=1S/C9H9N5O3.C9H11N5O.CH3.Pd/c1-13-11-9(10-12-13)6-4-3-5-7(14(15)16)8(6)17-2;1-14-12-9(11-13-14)6-4-3-5-7(10)8(6)15-2;;/h3-5H,1-2H3;3-5H,10H2,1-2H3;1H3;/q;;-1
• InChIKey: LZMNHMXXWYHKIM-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 174.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.88
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Carbanide;2-methoxy-3-(2-methyltetrazol-5-yl)aniline;5-(2-methoxy-3-nitrophenyl)-2-methyltetrazole;palladium?

The IUPAC name of Carbanide;2-methoxy-3-(2-methyltetrazol-5-yl)aniline;5-(2-methoxy-3-nitrophenyl)-2-methyltetrazole;palladium (CID 158623427) is carbanide;2-methoxy-3-(2-methyltetrazol-5-yl)aniline;5-(2-methoxy-3-nitrophenyl)-2-methyltetrazole;palladium.

What is the SMILES notation for Carbanide;2-methoxy-3-(2-methyltetrazol-5-yl)aniline;5-(2-methoxy-3-nitrophenyl)-2-methyltetrazole;palladium?

The canonical SMILES for Carbanide;2-methoxy-3-(2-methyltetrazol-5-yl)aniline;5-(2-methoxy-3-nitrophenyl)-2-methyltetrazole;palladium is COc1c(-c2nnn(C)n2)cccc1[N+](=O)[O-].COc1c(N)cccc1-c1nnn(C)n1.[CH3-].[Pd].

What is the InChIKey of Carbanide;2-methoxy-3-(2-methyltetrazol-5-yl)aniline;5-(2-methoxy-3-nitrophenyl)-2-methyltetrazole;palladium?

The InChIKey is LZMNHMXXWYHKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5O3.C9H11N5O.CH3.Pd/c1-13-11-9(10-12-13)6-4-3-5-7(14(15)16)8(6)17-2;1-14-12-9(11-13-14)6-4-3-5-7(10)8(6)15-2;;/h3-5H,1-2H3;3-5H,10H2,1-2H3;1H3;/q;;-1;.

What are the key properties of Carbanide;2-methoxy-3-(2-methyltetrazol-5-yl)aniline;5-(2-methoxy-3-nitrophenyl)-2-methyltetrazole;palladium?

Carbanide;2-methoxy-3-(2-methyltetrazol-5-yl)aniline;5-(2-methoxy-3-nitrophenyl)-2-methyltetrazole;palladium has a molecular weight of 561.88 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for Carbanide;2-methoxy-3-(2-methyltetrazol-5-yl)aniline;5-(2-methoxy-3-nitrophenyl)-2-methyltetrazole;palladium is sourced from PubChem (CID 158623427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158623427 — identifiers, structure, computed properties (public domain)

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