4-chloro-N-[2,2-dichloro-1-[[nitramido-(pyridin-3-ylamino)methylidene]amino]pentyl]benzamide

C18H19Cl3N6O3 — CID 90970045

About 4-chloro-N-[2,2-dichloro-1-[[nitramido-(pyridin-3-ylamino)methylidene]amino]pentyl]benzamide

4-chloro-N-[2,2-dichloro-1-[[nitramido-(pyridin-3-ylamino)methylidene]amino]pentyl]benzamide (PubChem CID 90970045) has the molecular formula C18H19Cl3N6O3 and a molecular weight of 473.75 g/mol. Its IUPAC name is 4-chloro-N-[2,2-dichloro-1-[[nitramido-(pyridin-3-ylamino)methylidene]amino]pentyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2,2-dichloro-1-[[nitramido-(pyridin-3-ylamino)methylidene]amino]pentyl]benzamide
• PubChem CID: 90970045
• Molecular Formula: C18H19Cl3N6O3
• Molecular Weight: 473.75 g/mol
• Exact Mass: 472.06
• IUPAC Name: 4-chloro-N-[2,2-dichloro-1-[[nitramido-(pyridin-3-ylamino)methylidene]amino]pentyl]benzamide
• SMILES: CCCC(Cl)(Cl)C(N=C(Nc1cccnc1)N[N+](=O)[O-])NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C18H19Cl3N6O3/c1-2-9-18(20,21)16(24-15(28)12-5-7-13(19)8-6-12)25-17(26-27(29)30)23-14-4-3-10-22-11-14/h3-8,10-11,16H,2,9H2,1H3,(H,24,28)(H2,23,25,26)
• InChIKey: RYGAQMKLTGPEKA-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 121.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.75
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2,2-dichloro-1-[[nitramido-(pyridin-3-ylamino)methylidene]amino]pentyl]benzamide?

The IUPAC name of 4-chloro-N-[2,2-dichloro-1-[[nitramido-(pyridin-3-ylamino)methylidene]amino]pentyl]benzamide (CID 90970045) is 4-chloro-N-[2,2-dichloro-1-[[nitramido-(pyridin-3-ylamino)methylidene]amino]pentyl]benzamide.

What is the SMILES notation for 4-chloro-N-[2,2-dichloro-1-[[nitramido-(pyridin-3-ylamino)methylidene]amino]pentyl]benzamide?

The canonical SMILES for 4-chloro-N-[2,2-dichloro-1-[[nitramido-(pyridin-3-ylamino)methylidene]amino]pentyl]benzamide is CCCC(Cl)(Cl)C(N=C(Nc1cccnc1)N[N+](=O)[O-])NC(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[2,2-dichloro-1-[[nitramido-(pyridin-3-ylamino)methylidene]amino]pentyl]benzamide?

The InChIKey is RYGAQMKLTGPEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl3N6O3/c1-2-9-18(20,21)16(24-15(28)12-5-7-13(19)8-6-12)25-17(26-27(29)30)23-14-4-3-10-22-11-14/h3-8,10-11,16H,2,9H2,1H3,(H,24,28)(H2,23,25,26).

What are the key properties of 4-chloro-N-[2,2-dichloro-1-[[nitramido-(pyridin-3-ylamino)methylidene]amino]pentyl]benzamide?

4-chloro-N-[2,2-dichloro-1-[[nitramido-(pyridin-3-ylamino)methylidene]amino]pentyl]benzamide has a molecular weight of 473.75 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2,2-dichloro-1-[[nitramido-(pyridin-3-ylamino)methylidene]amino]pentyl]benzamide is sourced from PubChem (CID 90970045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).