N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C25H17ClN4O5 — CID 55727135

About N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 55727135) has the molecular formula C25H17ClN4O5 and a molecular weight of 488.89 g/mol. Its IUPAC name is N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
• PubChem CID: 55727135
• Molecular Formula: C25H17ClN4O5
• Molecular Weight: 488.89 g/mol
• Exact Mass: 488.09
• IUPAC Name: N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
• SMILES: CC(C(=O)Nc1ccc(C(C#N)c2ccccc2)c(Cl)c1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O
• InChI: InChI=1S/C25H17ClN4O5/c1-14(29-24(32)18-8-5-9-21(30(34)35)22(18)25(29)33)23(31)28-16-10-11-17(20(26)12-16)19(13-27)15-6-3-2-4-7-15/h2-12,14,19H,1H3,(H,28,31)
• InChIKey: QWCLUHZVURZFKW-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 133.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.89
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?

The IUPAC name of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 55727135) is N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

What is the SMILES notation for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?

The canonical SMILES for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is CC(C(=O)Nc1ccc(C(C#N)c2ccccc2)c(Cl)c1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O.

What is the InChIKey of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?

The InChIKey is QWCLUHZVURZFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN4O5/c1-14(29-24(32)18-8-5-9-21(30(34)35)22(18)25(29)33)23(31)28-16-10-11-17(20(26)12-16)19(13-27)15-6-3-2-4-7-15/h2-12,14,19H,1H3,(H,28,31).

What are the key properties of N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?

N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 488.89 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 55727135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).