(NZ)-N-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine

C21H18N4O3 — CID 168741983

About (NZ)-N-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine

(NZ)-N-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine (PubChem CID 168741983) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is (NZ)-N-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine.

Molecular Properties

• Compound Name: (NZ)-N-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
• PubChem CID: 168741983
• Molecular Formula: C21H18N4O3
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.14
• IUPAC Name: (NZ)-N-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine
• SMILES: [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CC/C4=N/O)no2)ccc1OC(C)C
• InChI: InChI=1S/C21H18N4O3/c1-12(2)27-19-10-7-13(11-18(19)22-3)21-23-20(25-28-21)16-6-4-5-15-14(16)8-9-17(15)24-26/h4-7,10-12,26H,8-9H2,1-2H3/b24-17-
• InChIKey: FTOMGTAFPGHZMH-ULJHMMPZSA-N
• XLogP: 4.87
• TPSA: 85.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.40
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?

The IUPAC name of (NZ)-N-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine (CID 168741983) is (NZ)-N-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine.

What is the SMILES notation for (NZ)-N-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?

The canonical SMILES for (NZ)-N-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine is [C-]#[N+]c1cc(-c2nc(-c3cccc4c3CC/C4=N/O)no2)ccc1OC(C)C.

What is the InChIKey of (NZ)-N-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?

The InChIKey is FTOMGTAFPGHZMH-ULJHMMPZSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-12(2)27-19-10-7-13(11-18(19)22-3)21-23-20(25-28-21)16-6-4-5-15-14(16)8-9-17(15)24-26/h4-7,10-12,26H,8-9H2,1-2H3/b24-17-.

What are the key properties of (NZ)-N-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine?

(NZ)-N-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine has a molecular weight of 374.40 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (NZ)-N-[4-[5-(3-isocyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydroinden-1-ylidene]hydroxylamine is sourced from PubChem (CID 168741983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).