N-[1-[2-(2,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide

C₁₆H₁₈Cl₂N₄O₃ — CID 139678509

About N-[1-[2-(2,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide

N-[1-[2-(2,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide (PubChem CID 139678509) has the molecular formula C₁₆H₁₈Cl₂N₄O₃ and a molecular weight of 385.25 g/mol. Its IUPAC name is N-[1-[2-(2,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide.

Molecular Properties

• Compound Name: N-[1-[2-(2,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
• PubChem CID: 139678509
• Molecular Formula: C₁₆H₁₈Cl₂N₄O₃
• Molecular Weight: 385.25 g/mol
• Exact Mass: 384.08
• IUPAC Name: N-[1-[2-(2,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide
• SMILES: O=[N+]([O-])N=C1N(C=Cc2ccc(Cl)cc2Cl)CCN1CC1CCOC1
• InChI: InChI=1S/C16H18Cl2N4O3/c17-14-2-1-13(15(18)9-14)3-5-20-6-7-21(16(20)19-22(23)24)10-12-4-8-25-11-12/h1-3,5,9,12H,4,6-8,10-11H2
• InChIKey: SQXKMMNZVGZCRZ-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 71.21 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.25
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?

The IUPAC name of N-[1-[2-(2,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide (CID 139678509) is N-[1-[2-(2,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide.

What is the SMILES notation for N-[1-[2-(2,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?

The canonical SMILES for N-[1-[2-(2,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide is O=[N+]([O-])N=C1N(C=Cc2ccc(Cl)cc2Cl)CCN1CC1CCOC1.

What is the InChIKey of N-[1-[2-(2,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?

The InChIKey is SQXKMMNZVGZCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O3/c17-14-2-1-13(15(18)9-14)3-5-20-6-7-21(16(20)19-22(23)24)10-12-4-8-25-11-12/h1-3,5,9,12H,4,6-8,10-11H2.

What are the key properties of N-[1-[2-(2,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide?

N-[1-[2-(2,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide has a molecular weight of 385.25 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(2,4-dichlorophenyl)ethenyl]-3-(oxolan-3-ylmethyl)imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 139678509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139678509 — identifiers, structure, computed properties (public domain)

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