N-[1-[2-(2-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide

C18H21N5O3 — CID 139678702

About N-[1-[2-(2-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide

N-[1-[2-(2-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide (PubChem CID 139678702) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[1-[2-(2-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide.

Molecular Properties

• Compound Name: N-[1-[2-(2-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
• PubChem CID: 139678702
• Molecular Formula: C18H21N5O3
• Molecular Weight: 355.40 g/mol
• Exact Mass: 355.16
• IUPAC Name: N-[1-[2-(2-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide
• SMILES: CC1CC(CN2CCN(C=Cc3ccccc3C#N)C2=N[N+](=O)[O-])CO1
• InChI: InChI=1S/C18H21N5O3/c1-14-10-15(13-26-14)12-22-9-8-21(18(22)20-23(24)25)7-6-16-4-2-3-5-17(16)11-19/h2-7,14-15H,8-10,12-13H2,1H3
• InChIKey: FAHFWBVODKSZSC-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 95.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.40
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?

The IUPAC name of N-[1-[2-(2-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide (CID 139678702) is N-[1-[2-(2-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide.

What is the SMILES notation for N-[1-[2-(2-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?

The canonical SMILES for N-[1-[2-(2-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide is CC1CC(CN2CCN(C=Cc3ccccc3C#N)C2=N[N+](=O)[O-])CO1.

What is the InChIKey of N-[1-[2-(2-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?

The InChIKey is FAHFWBVODKSZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-14-10-15(13-26-14)12-22-9-8-21(18(22)20-23(24)25)7-6-16-4-2-3-5-17(16)11-19/h2-7,14-15H,8-10,12-13H2,1H3.

What are the key properties of N-[1-[2-(2-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide?

N-[1-[2-(2-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide has a molecular weight of 355.40 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-(2-cyanophenyl)ethenyl]-3-[(5-methyloxolan-3-yl)methyl]imidazolidin-2-ylidene]nitramide is sourced from PubChem (CID 139678702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).