4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

C19H15ClN8O7 — CID 22536245

About 4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide

4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (PubChem CID 22536245) has the molecular formula C19H15ClN8O7 and a molecular weight of 502.83 g/mol. Its IUPAC name is 4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.

Molecular Properties

• Compound Name: 4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
• PubChem CID: 22536245
• Molecular Formula: C19H15ClN8O7
• Molecular Weight: 502.83 g/mol
• Exact Mass: 502.08
• IUPAC Name: 4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
• SMILES: COc1ccc(C(=O)NNc2ncnc(NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1
• InChI: InChI=1S/C19H15ClN8O7/c1-35-12-5-2-10(3-6-12)18(29)25-23-16-15(28(33)34)17(22-9-21-16)24-26-19(30)11-4-7-13(20)14(8-11)27(31)32/h2-9H,1H3,(H,25,29)(H,26,30)(H2,21,22,23,24)
• InChIKey: GENFEQMTPYGIRX-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 203.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.83
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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 4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?

The IUPAC name of 4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide (CID 22536245) is 4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide.

What is the SMILES notation for 4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?

The canonical SMILES for 4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is COc1ccc(C(=O)NNc2ncnc(NNC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2[N+](=O)[O-])cc1.

What is the InChIKey of 4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?

The InChIKey is GENFEQMTPYGIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN8O7/c1-35-12-5-2-10(3-6-12)18(29)25-23-16-15(28(33)34)17(22-9-21-16)24-26-19(30)11-4-7-13(20)14(8-11)27(31)32/h2-9H,1H3,(H,25,29)(H,26,30)(H2,21,22,23,24).

What are the key properties of 4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide?

4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide has a molecular weight of 502.83 g/mol, XLogP of 2.47, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N'-[6-[2-(4-methoxybenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide is sourced from PubChem (CID 22536245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).