[(2Z)-2-cyano-2-[[3,5-dichloro-4-[6-chloro-5-[(6-methoxypyridazin-3-yl)methyl]pyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid

C20H13Cl3N8O5 — CID 155268357

About [(2Z)-2-cyano-2-[[3,5-dichloro-4-[6-chloro-5-[(6-methoxypyridazin-3-yl)methyl]pyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid

[(2Z)-2-cyano-2-[[3,5-dichloro-4-[6-chloro-5-[(6-methoxypyridazin-3-yl)methyl]pyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid (PubChem CID 155268357) has the molecular formula C20H13Cl3N8O5 and a molecular weight of 551.73 g/mol. Its IUPAC name is [(2Z)-2-cyano-2-[[3,5-dichloro-4-[6-chloro-5-[(6-methoxypyridazin-3-yl)methyl]pyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid.

Molecular Properties

• Compound Name: [(2Z)-2-cyano-2-[[3,5-dichloro-4-[6-chloro-5-[(6-methoxypyridazin-3-yl)methyl]pyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid
• PubChem CID: 155268357
• Molecular Formula: C20H13Cl3N8O5
• Molecular Weight: 551.73 g/mol
• Exact Mass: 550.01
• IUPAC Name: [(2Z)-2-cyano-2-[[3,5-dichloro-4-[6-chloro-5-[(6-methoxypyridazin-3-yl)methyl]pyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid
• SMILES: COc1ccc(Cc2cc(Oc3c(Cl)cc(N/N=C(/C#N)C(=O)NC(=O)O)cc3Cl)nnc2Cl)nn1
• InChI: InChI=1S/C20H13Cl3N8O5/c1-35-15-3-2-10(26-29-15)4-9-5-16(30-31-18(9)23)36-17-12(21)6-11(7-13(17)22)27-28-14(8-24)19(32)25-20(33)34/h2-3,5-7,27H,4H2,1H3,(H,25,32)(H,33,34)/b28-14-
• InChIKey: RQUZRMHEQUMAQQ-MUXKCCDJSA-N
• XLogP: 3.70
• TPSA: 184.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-cyano-2-[[3,5-dichloro-4-[6-chloro-5-[(6-methoxypyridazin-3-yl)methyl]pyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid?

The IUPAC name of [(2Z)-2-cyano-2-[[3,5-dichloro-4-[6-chloro-5-[(6-methoxypyridazin-3-yl)methyl]pyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid (CID 155268357) is [(2Z)-2-cyano-2-[[3,5-dichloro-4-[6-chloro-5-[(6-methoxypyridazin-3-yl)methyl]pyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid.

What is the SMILES notation for [(2Z)-2-cyano-2-[[3,5-dichloro-4-[6-chloro-5-[(6-methoxypyridazin-3-yl)methyl]pyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid?

The canonical SMILES for [(2Z)-2-cyano-2-[[3,5-dichloro-4-[6-chloro-5-[(6-methoxypyridazin-3-yl)methyl]pyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid is COc1ccc(Cc2cc(Oc3c(Cl)cc(N/N=C(/C#N)C(=O)NC(=O)O)cc3Cl)nnc2Cl)nn1.

What is the InChIKey of [(2Z)-2-cyano-2-[[3,5-dichloro-4-[6-chloro-5-[(6-methoxypyridazin-3-yl)methyl]pyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid?

The InChIKey is RQUZRMHEQUMAQQ-MUXKCCDJSA-N. The full InChI is InChI=1S/C20H13Cl3N8O5/c1-35-15-3-2-10(26-29-15)4-9-5-16(30-31-18(9)23)36-17-12(21)6-11(7-13(17)22)27-28-14(8-24)19(32)25-20(33)34/h2-3,5-7,27H,4H2,1H3,(H,25,32)(H,33,34)/b28-14-.

What are the key properties of [(2Z)-2-cyano-2-[[3,5-dichloro-4-[6-chloro-5-[(6-methoxypyridazin-3-yl)methyl]pyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid?

[(2Z)-2-cyano-2-[[3,5-dichloro-4-[6-chloro-5-[(6-methoxypyridazin-3-yl)methyl]pyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid has a molecular weight of 551.73 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-cyano-2-[[3,5-dichloro-4-[6-chloro-5-[(6-methoxypyridazin-3-yl)methyl]pyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamic acid is sourced from PubChem (CID 155268357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).