2-(4-butylcyclohexyl)-5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile

C21H25N5O3 — CID 34925029

About 2-(4-butylcyclohexyl)-5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile

2-(4-butylcyclohexyl)-5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile (PubChem CID 34925029) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-(4-butylcyclohexyl)-5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-(4-butylcyclohexyl)-5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
• PubChem CID: 34925029
• Molecular Formula: C21H25N5O3
• Molecular Weight: 395.46 g/mol
• Exact Mass: 395.20
• IUPAC Name: 2-(4-butylcyclohexyl)-5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
• SMILES: CCCCC1CCC(c2nc(C#N)c(N/N=C\c3cccc([N+](=O)[O-])c3)o2)CC1
• InChI: InChI=1S/C21H25N5O3/c1-2-3-5-15-8-10-17(11-9-15)20-24-19(13-22)21(29-20)25-23-14-16-6-4-7-18(12-16)26(27)28/h4,6-7,12,14-15,17,25H,2-3,5,8-11H2,1H3/b23-14-
• InChIKey: QDSNMOGKDTYIJI-UCQKPKSFSA-N
• XLogP: 5.36
• TPSA: 117.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.46
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexyl)-5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?

The IUPAC name of 2-(4-butylcyclohexyl)-5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile (CID 34925029) is 2-(4-butylcyclohexyl)-5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile.

What is the SMILES notation for 2-(4-butylcyclohexyl)-5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?

The canonical SMILES for 2-(4-butylcyclohexyl)-5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile is CCCCC1CCC(c2nc(C#N)c(N/N=C\c3cccc([N+](=O)[O-])c3)o2)CC1.

What is the InChIKey of 2-(4-butylcyclohexyl)-5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?

The InChIKey is QDSNMOGKDTYIJI-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-2-3-5-15-8-10-17(11-9-15)20-24-19(13-22)21(29-20)25-23-14-16-6-4-7-18(12-16)26(27)28/h4,6-7,12,14-15,17,25H,2-3,5,8-11H2,1H3/b23-14-.

What are the key properties of 2-(4-butylcyclohexyl)-5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile?

2-(4-butylcyclohexyl)-5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 395.46 g/mol, XLogP of 5.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butylcyclohexyl)-5-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 34925029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).