(2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile

C26H13N5O2 — CID 168735612

About (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile

(2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile (PubChem CID 168735612) has the molecular formula C26H13N5O2 and a molecular weight of 427.42 g/mol. Its IUPAC name is (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile
• PubChem CID: 168735612
• Molecular Formula: C26H13N5O2
• Molecular Weight: 427.42 g/mol
• Exact Mass: 427.11
• IUPAC Name: (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1C(=C\c2nc3c(cc(-c4ccc([N+]#[C-])cc4)n3C)o2)\C(=O)c2ccccc2\1
• InChI: InChI=1S/C26H13N5O2/c1-28-16-10-8-15(9-11-16)21-13-22-26(31(21)3)30-23(33-22)12-19-24(20(14-27)29-2)17-6-4-5-7-18(17)25(19)32/h4-13H,3H3/b19-12-,24-20-
• InChIKey: MAHJCLHSLQMUGH-HKOIETQCSA-N
• XLogP: 5.82
• TPSA: 80.54 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.42
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile?

The IUPAC name of (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile (CID 168735612) is (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile.

What is the SMILES notation for (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile?

The canonical SMILES for (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2nc3c(cc(-c4ccc([N+]#[C-])cc4)n3C)o2)\C(=O)c2ccccc2\1.

What is the InChIKey of (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile?

The InChIKey is MAHJCLHSLQMUGH-HKOIETQCSA-N. The full InChI is InChI=1S/C26H13N5O2/c1-28-16-10-8-15(9-11-16)21-13-22-26(31(21)3)30-23(33-22)12-19-24(20(14-27)29-2)17-6-4-5-7-18(17)25(19)32/h4-13H,3H3/b19-12-,24-20-.

What are the key properties of (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile?

(2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile has a molecular weight of 427.42 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-isocyano-2-[(2Z)-2-[[5-(4-isocyanophenyl)-4-methylpyrrolo[2,3-d][1,3]oxazol-2-yl]methylidene]-3-oxoinden-1-ylidene]acetonitrile is sourced from PubChem (CID 168735612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).