2-chloro-4-[1-(3-cyanopropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile

C19H19ClN4O2 — CID 71736965

About 2-chloro-4-[1-(3-cyanopropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile

2-chloro-4-[1-(3-cyanopropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile (PubChem CID 71736965) has the molecular formula C19H19ClN4O2 and a molecular weight of 370.84 g/mol. Its IUPAC name is 2-chloro-4-[1-(3-cyanopropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4-[1-(3-cyanopropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
• PubChem CID: 71736965
• Molecular Formula: C19H19ClN4O2
• Molecular Weight: 370.84 g/mol
• Exact Mass: 370.12
• IUPAC Name: 2-chloro-4-[1-(3-cyanopropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile
• SMILES: Cc1c(N2C(=O)N(CCCC#N)C3(CCCC3)C2=O)ccc(C#N)c1Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-13-15(7-6-14(12-22)16(13)20)24-17(25)19(8-2-3-9-19)23(18(24)26)11-5-4-10-21/h6-7H,2-5,8-9,11H2,1H3
• InChIKey: IHIKKHPXWZVTDB-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 88.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.84
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(3-cyanopropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile?

The IUPAC name of 2-chloro-4-[1-(3-cyanopropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile (CID 71736965) is 2-chloro-4-[1-(3-cyanopropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile.

What is the SMILES notation for 2-chloro-4-[1-(3-cyanopropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile?

The canonical SMILES for 2-chloro-4-[1-(3-cyanopropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)N(CCCC#N)C3(CCCC3)C2=O)ccc(C#N)c1Cl.

What is the InChIKey of 2-chloro-4-[1-(3-cyanopropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile?

The InChIKey is IHIKKHPXWZVTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2/c1-13-15(7-6-14(12-22)16(13)20)24-17(25)19(8-2-3-9-19)23(18(24)26)11-5-4-10-21/h6-7H,2-5,8-9,11H2,1H3.

What are the key properties of 2-chloro-4-[1-(3-cyanopropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile?

2-chloro-4-[1-(3-cyanopropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile has a molecular weight of 370.84 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[1-(3-cyanopropyl)-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl]-3-methylbenzonitrile is sourced from PubChem (CID 71736965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).